4-(2-acetamidoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;4-(2-aminoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

C48H72N6O7 — CID 158655185

IUPAC4-(2-acetamidoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;4-(2-aminoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C)c(C(=O)N(C(C)C)C3CCCCC3)cc21.Cc1cc2c(cc1C(=O)N(C(C)C)C1CCCCC1)N(CCN)C(=O)C(C)(C)O2
InChIInChI=1S/C25H37N3O4.C23H35N3O3/c1-16(2)28(19-10-8-7-9-11-19)23(30)20-15-21-22(14-17(20)3)32-25(5,6)24(31)27(21)13-12-26-18(4)29;1-15(2)26(17-9-7-6-8-10-17)21(27)18-14-19-20(13-16(18)3)29-23(4,5)22(28)25(19)12-11-24/h14-16,19H,7-13H2,1-6H3,(H,26,29);13-15,17H,6-12,24H2,1-5H3
InChIKeyICASVFYNPHNTTM-UHFFFAOYSA-N
MW845.14 g/mol
LogP7.46
Rot. Bonds11

About 4-(2-acetamidoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;4-(2-aminoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

4-(2-acetamidoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;4-(2-aminoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (PubChem CID 158655185) has the molecular formula C48H72N6O7 and a molecular weight of 845.14 g/mol. Its IUPAC name is 4-(2-acetamidoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;4-(2-aminoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name4-(2-acetamidoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;4-(2-aminoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
PubChem CID158655185
Molecular FormulaC48H72N6O7
Molecular Weight845.14 g/mol
Exact Mass844.55
IUPAC Name4-(2-acetamidoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;4-(2-aminoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C)c(C(=O)N(C(C)C)C3CCCCC3)cc21.Cc1cc2c(cc1C(=O)N(C(C)C)C1CCCCC1)N(CCN)C(=O)C(C)(C)O2
InChIInChI=1S/C25H37N3O4.C23H35N3O3/c1-16(2)28(19-10-8-7-9-11-19)23(30)20-15-21-22(14-17(20)3)32-25(5,6)24(31)27(21)13-12-26-18(4)29;1-15(2)26(17-9-7-6-8-10-17)21(27)18-14-19-20(13-16(18)3)29-23(4,5)22(28)25(19)12-11-24/h14-16,19H,7-13H2,1-6H3,(H,26,29);13-15,17H,6-12,24H2,1-5H3
InChIKeyICASVFYNPHNTTM-UHFFFAOYSA-N
XLogP7.46
TPSA154.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.14
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(2-acetamidoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;4-(2-aminoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide with MolForge

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Related Compounds

4-(2-aminoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;N-cyclohexyl-2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
CID 158523508
N-cyclohexyl-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
CID 58375984
N-cyclohexyl-2,2,7-trimethyl-3-oxo-4-[2-(propanethioylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
CID 58376494
tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 67331189
2,2,7-trimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-4-[2-(propanoylamino)ethyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;hydrochloride
CID 51354478
N-cyclohexyl-4-hex-5-enyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;N-cyclohexyl-4-hexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
CID 161335511
4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-[4-(2-oxoethyl)cyclohexyl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
CID 58376373
4-(4-hydroxybutyl)-2,2,7-trimethyl-3-oxo-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
CID 51354754
3-[6-[cyclohexyl(propan-2-yl)carbamoyl]-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazin-4-yl]propanoic acid
CID 58375867
N-cyclohexyl-3,3,6-trimethyl-2-oxo-1-[2-(propanoylamino)ethyl]-N-propan-2-yl-4H-quinoline-7-carboxamide
CID 58376528
(3R)-3-[[4-[2-(dimethylcarbamoyloxy)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
CID 67330195
oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate
CID 140581210

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetamidoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;4-(2-aminoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 4-(2-acetamidoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;4-(2-aminoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (CID 158655185) is 4-(2-acetamidoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;4-(2-aminoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 4-(2-acetamidoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;4-(2-aminoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 4-(2-acetamidoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;4-(2-aminoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is CC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C)c(C(=O)N(C(C)C)C3CCCCC3)cc21.Cc1cc2c(cc1C(=O)N(C(C)C)C1CCCCC1)N(CCN)C(=O)C(C)(C)O2.
What is the InChIKey of 4-(2-acetamidoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;4-(2-aminoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The InChIKey is ICASVFYNPHNTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4.C23H35N3O3/c1-16(2)28(19-10-8-7-9-11-19)23(30)20-15-21-22(14-17(20)3)32-25(5,6)24(31)27(21)13-12-26-18(4)29;1-15(2)26(17-9-7-6-8-10-17)21(27)18-14-19-20(13-16(18)3)29-23(4,5)22(28)25(19)12-11-24/h14-16,19H,7-13H2,1-6H3,(H,26,29);13-15,17H,6-12,24H2,1-5H3.
What are the key properties of 4-(2-acetamidoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;4-(2-aminoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
4-(2-acetamidoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;4-(2-aminoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide has a molecular weight of 845.14 g/mol, XLogP of 7.46, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetamidoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;4-(2-aminoethyl)-N-cyclohexyl-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 158655185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).