4-(2-methylpropanoyl)-N-[(2S,4S)-2-propan-2-yloxan-4-yl]-1,4-diazepane-1-carboxamide

C18H33N3O3 — CID 124881769

IUPAC4-(2-methylpropanoyl)-N-[(2S,4S)-2-propan-2-yloxan-4-yl]-1,4-diazepane-1-carboxamide
SMILESCC(C)C(=O)N1CCCN(C(=O)N[C@H]2CCOC(C(C)C)C2)CC1
InChIInChI=1S/C18H33N3O3/c1-13(2)16-12-15(6-11-24-16)19-18(23)21-8-5-7-20(9-10-21)17(22)14(3)4/h13-16H,5-12H2,1-4H3,(H,19,23)/t15-,16?/m0/s1
InChIKeyFSOOPDQLOSRSCO-VYRBHSGPSA-N
MW339.48 g/mol
LogP2.09
Rot. Bonds3

About 4-(2-methylpropanoyl)-N-[(2S,4S)-2-propan-2-yloxan-4-yl]-1,4-diazepane-1-carboxamide

4-(2-methylpropanoyl)-N-[(2S,4S)-2-propan-2-yloxan-4-yl]-1,4-diazepane-1-carboxamide (PubChem CID 124881769) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is 4-(2-methylpropanoyl)-N-[(2S,4S)-2-propan-2-yloxan-4-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2-methylpropanoyl)-N-[(2S,4S)-2-propan-2-yloxan-4-yl]-1,4-diazepane-1-carboxamide
PubChem CID124881769
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC Name4-(2-methylpropanoyl)-N-[(2S,4S)-2-propan-2-yloxan-4-yl]-1,4-diazepane-1-carboxamide
SMILESCC(C)C(=O)N1CCCN(C(=O)N[C@H]2CCOC(C(C)C)C2)CC1
InChIInChI=1S/C18H33N3O3/c1-13(2)16-12-15(6-11-24-16)19-18(23)21-8-5-7-20(9-10-21)17(22)14(3)4/h13-16H,5-12H2,1-4H3,(H,19,23)/t15-,16?/m0/s1
InChIKeyFSOOPDQLOSRSCO-VYRBHSGPSA-N
XLogP2.09
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2-methylpropanoyl)-N-[(2S,4S)-2-propan-2-yloxan-4-yl]-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

(3aS,6aR)-2-[(2-propan-2-yloxan-4-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122008815
4-methyl-N-[1-(2-methylpropanoyl)piperidin-4-yl]piperidine-1-carboxamide
CID 127236629
(3S)-3-methoxy-N-[(2S,4S)-2-pentan-3-yloxan-4-yl]piperidine-1-carboxamide
CID 124615845
4-oxo-4-[(2-propan-2-yloxan-4-yl)amino]butanoic acid
CID 120551271
N-(2-methyloxolan-3-yl)azetidine-1-carboxamide
CID 126999523
N-cyclohexyl-4-(2-ethylbutanoyl)-1,4-diazepane-1-carboxamide
CID 110811406
1-(azetidin-1-yl)-2-methylpropan-1-one;2-methyl-1-piperidin-1-ylpropan-1-one;2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 163844566
2-methyl-1-[4-(propan-2-ylamino)piperidin-1-yl]propan-1-one
CID 43747822
5-methyl-1-[(2-pentan-3-yloxan-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122123402
N-[3-(morpholine-4-carbonylamino)cyclohexyl]morpholine-4-carboxamide
CID 171722453
N-methyl-4-(2-methylpropanoyl)piperazine-1-carboxamide
CID 47127249
N-cyclohexyl-4-propan-2-ylazepane-1-carboxamide
CID 115629287

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropanoyl)-N-[(2S,4S)-2-propan-2-yloxan-4-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2-methylpropanoyl)-N-[(2S,4S)-2-propan-2-yloxan-4-yl]-1,4-diazepane-1-carboxamide (CID 124881769) is 4-(2-methylpropanoyl)-N-[(2S,4S)-2-propan-2-yloxan-4-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2-methylpropanoyl)-N-[(2S,4S)-2-propan-2-yloxan-4-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2-methylpropanoyl)-N-[(2S,4S)-2-propan-2-yloxan-4-yl]-1,4-diazepane-1-carboxamide is CC(C)C(=O)N1CCCN(C(=O)N[C@H]2CCOC(C(C)C)C2)CC1.
What is the InChIKey of 4-(2-methylpropanoyl)-N-[(2S,4S)-2-propan-2-yloxan-4-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is FSOOPDQLOSRSCO-VYRBHSGPSA-N. The full InChI is InChI=1S/C18H33N3O3/c1-13(2)16-12-15(6-11-24-16)19-18(23)21-8-5-7-20(9-10-21)17(22)14(3)4/h13-16H,5-12H2,1-4H3,(H,19,23)/t15-,16?/m0/s1.
What are the key properties of 4-(2-methylpropanoyl)-N-[(2S,4S)-2-propan-2-yloxan-4-yl]-1,4-diazepane-1-carboxamide?
4-(2-methylpropanoyl)-N-[(2S,4S)-2-propan-2-yloxan-4-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 339.48 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropanoyl)-N-[(2S,4S)-2-propan-2-yloxan-4-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 124881769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).