2-[4-[(2-amino-2-methylpropyl)amino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide

C23H36BN3O3 — CID 123942789

IUPAC2-[4-[(2-amino-2-methylpropyl)amino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide
SMILESC=C(C)c1cccc2c1OB(O)C(NC(=O)CC1CCC(NCC(C)(C)N)CC1)C2
InChIInChI=1S/C23H36BN3O3/c1-15(2)19-7-5-6-17-13-20(24(29)30-22(17)19)27-21(28)12-16-8-10-18(11-9-16)26-14-23(3,4)25/h5-7,16,18,20,26,29H,1,8-14,25H2,2-4H3,(H,27,28)
InChIKeyVJRYCDAGDRLNTL-UHFFFAOYSA-N
MW413.37 g/mol
LogP2.43
Rot. Bonds7

About 2-[4-[(2-amino-2-methylpropyl)amino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide

2-[4-[(2-amino-2-methylpropyl)amino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide (PubChem CID 123942789) has the molecular formula C23H36BN3O3 and a molecular weight of 413.37 g/mol. Its IUPAC name is 2-[4-[(2-amino-2-methylpropyl)amino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-[(2-amino-2-methylpropyl)amino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide
PubChem CID123942789
Molecular FormulaC23H36BN3O3
Molecular Weight413.37 g/mol
Exact Mass413.28
IUPAC Name2-[4-[(2-amino-2-methylpropyl)amino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide
SMILESC=C(C)c1cccc2c1OB(O)C(NC(=O)CC1CCC(NCC(C)(C)N)CC1)C2
InChIInChI=1S/C23H36BN3O3/c1-15(2)19-7-5-6-17-13-20(24(29)30-22(17)19)27-21(28)12-16-8-10-18(11-9-16)26-14-23(3,4)25/h5-7,16,18,20,26,29H,1,8-14,25H2,2-4H3,(H,27,28)
InChIKeyVJRYCDAGDRLNTL-UHFFFAOYSA-N
XLogP2.43
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[[2-[4-(2-aminoethylamino)cycloheptyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76901533
(3R)-3-[[2-[4-[[2-(aminomethyl)phenyl]methylamino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76900974
3-[[2-[4-(2-aminoethylcarbamoylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90204694
2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 154053617
2-[4-[(2S)-1-aminopropan-2-yl]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
CID 90214875
(3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144718784
(3R)-2-hydroxy-3-[[2-(4-piperazin-1-ylcyclohexyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76901722
(3R)-3-[[2-[4-[2-(ethylamino)ethylamino]piperidin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144718732
2-hydroxy-3-(5-oxohexanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749729
[2-(oxan-4-yl)acetyl]oxymethyl (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329346
2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271137
(3R)-3-(3-acetamidopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140739648

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-amino-2-methylpropyl)amino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide?
The IUPAC name of 2-[4-[(2-amino-2-methylpropyl)amino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide (CID 123942789) is 2-[4-[(2-amino-2-methylpropyl)amino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide.
What is the SMILES notation for 2-[4-[(2-amino-2-methylpropyl)amino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide?
The canonical SMILES for 2-[4-[(2-amino-2-methylpropyl)amino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide is C=C(C)c1cccc2c1OB(O)C(NC(=O)CC1CCC(NCC(C)(C)N)CC1)C2.
What is the InChIKey of 2-[4-[(2-amino-2-methylpropyl)amino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide?
The InChIKey is VJRYCDAGDRLNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36BN3O3/c1-15(2)19-7-5-6-17-13-20(24(29)30-22(17)19)27-21(28)12-16-8-10-18(11-9-16)26-14-23(3,4)25/h5-7,16,18,20,26,29H,1,8-14,25H2,2-4H3,(H,27,28).
What are the key properties of 2-[4-[(2-amino-2-methylpropyl)amino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide?
2-[4-[(2-amino-2-methylpropyl)amino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide has a molecular weight of 413.37 g/mol, XLogP of 2.43, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-amino-2-methylpropyl)amino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide is sourced from PubChem (CID 123942789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).