N-[1-(azepan-1-yl)propan-2-yl]-4-hydroxy-4-methylazepane-1-carboxamide

C17H33N3O2 — CID 122144357

IUPACN-[1-(azepan-1-yl)propan-2-yl]-4-hydroxy-4-methylazepane-1-carboxamide
SMILESCC(CN1CCCCCC1)NC(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C17H33N3O2/c1-15(14-19-10-5-3-4-6-11-19)18-16(21)20-12-7-8-17(2,22)9-13-20/h15,22H,3-14H2,1-2H3,(H,18,21)
InChIKeyYBTNIEOCQGCNEH-UHFFFAOYSA-N
MW311.47 g/mol
LogP2.20
Rot. Bonds3

About N-[1-(azepan-1-yl)propan-2-yl]-4-hydroxy-4-methylazepane-1-carboxamide

N-[1-(azepan-1-yl)propan-2-yl]-4-hydroxy-4-methylazepane-1-carboxamide (PubChem CID 122144357) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is N-[1-(azepan-1-yl)propan-2-yl]-4-hydroxy-4-methylazepane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(azepan-1-yl)propan-2-yl]-4-hydroxy-4-methylazepane-1-carboxamide
PubChem CID122144357
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC NameN-[1-(azepan-1-yl)propan-2-yl]-4-hydroxy-4-methylazepane-1-carboxamide
SMILESCC(CN1CCCCCC1)NC(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C17H33N3O2/c1-15(14-19-10-5-3-4-6-11-19)18-16(21)20-12-7-8-17(2,22)9-13-20/h15,22H,3-14H2,1-2H3,(H,18,21)
InChIKeyYBTNIEOCQGCNEH-UHFFFAOYSA-N
XLogP2.20
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-piperidin-1-ylpropan-2-yl)azepane-1-carboxamide
CID 115583840
N-(1-piperidin-1-ylpropan-2-yl)piperidine-1-carboxamide
CID 115579823
N-(1-pyrrolidin-1-ylpropan-2-yl)pyrrolidine-1-carboxamide
CID 115590525
4,4-dimethyl-N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]azepane-1-carboxamide
CID 95934326
3-methyl-1-(1-pyrrolidin-1-ylpropan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 63136898
4-methyl-N-(1-piperidin-1-ylpropan-2-yl)piperidine-1-carboxamide
CID 115583839
(2S)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-4-methylpentanoic acid
CID 107405656
3-hydroxy-N-(1-piperidin-1-ylpropan-2-yl)piperidine-1-carboxamide
CID 78892643
2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]pentanedioic acid
CID 107405697
(2R)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]pentanoic acid
CID 107567866
4-hydroxy-4-methylazepane-1-carbohydrazide
CID 107405919
N-(1-hydroxypropan-2-yl)azepane-1-carboxamide
CID 112729482

Frequently Asked Questions

What is the IUPAC name of N-[1-(azepan-1-yl)propan-2-yl]-4-hydroxy-4-methylazepane-1-carboxamide?
The IUPAC name of N-[1-(azepan-1-yl)propan-2-yl]-4-hydroxy-4-methylazepane-1-carboxamide (CID 122144357) is N-[1-(azepan-1-yl)propan-2-yl]-4-hydroxy-4-methylazepane-1-carboxamide.
What is the SMILES notation for N-[1-(azepan-1-yl)propan-2-yl]-4-hydroxy-4-methylazepane-1-carboxamide?
The canonical SMILES for N-[1-(azepan-1-yl)propan-2-yl]-4-hydroxy-4-methylazepane-1-carboxamide is CC(CN1CCCCCC1)NC(=O)N1CCCC(C)(O)CC1.
What is the InChIKey of N-[1-(azepan-1-yl)propan-2-yl]-4-hydroxy-4-methylazepane-1-carboxamide?
The InChIKey is YBTNIEOCQGCNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-15(14-19-10-5-3-4-6-11-19)18-16(21)20-12-7-8-17(2,22)9-13-20/h15,22H,3-14H2,1-2H3,(H,18,21).
What are the key properties of N-[1-(azepan-1-yl)propan-2-yl]-4-hydroxy-4-methylazepane-1-carboxamide?
N-[1-(azepan-1-yl)propan-2-yl]-4-hydroxy-4-methylazepane-1-carboxamide has a molecular weight of 311.47 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azepan-1-yl)propan-2-yl]-4-hydroxy-4-methylazepane-1-carboxamide is sourced from PubChem (CID 122144357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).