N-[2-[(2-cyclohexylacetyl)amino]ethyl]-4-hydroxy-4-methylazepane-1-carboxamide

C18H33N3O3 — CID 122144324

IUPACN-[2-[(2-cyclohexylacetyl)amino]ethyl]-4-hydroxy-4-methylazepane-1-carboxamide
SMILESCC1(O)CCCN(C(=O)NCCNC(=O)CC2CCCCC2)CC1
InChIInChI=1S/C18H33N3O3/c1-18(24)8-5-12-21(13-9-18)17(23)20-11-10-19-16(22)14-15-6-3-2-4-7-15/h15,24H,2-14H2,1H3,(H,19,22)(H,20,23)
InChIKeyXJMAWAJHIZBHOL-UHFFFAOYSA-N
MW339.48 g/mol
LogP2.02
Rot. Bonds5

About N-[2-[(2-cyclohexylacetyl)amino]ethyl]-4-hydroxy-4-methylazepane-1-carboxamide

N-[2-[(2-cyclohexylacetyl)amino]ethyl]-4-hydroxy-4-methylazepane-1-carboxamide (PubChem CID 122144324) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is N-[2-[(2-cyclohexylacetyl)amino]ethyl]-4-hydroxy-4-methylazepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-cyclohexylacetyl)amino]ethyl]-4-hydroxy-4-methylazepane-1-carboxamide
PubChem CID122144324
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC NameN-[2-[(2-cyclohexylacetyl)amino]ethyl]-4-hydroxy-4-methylazepane-1-carboxamide
SMILESCC1(O)CCCN(C(=O)NCCNC(=O)CC2CCCCC2)CC1
InChIInChI=1S/C18H33N3O3/c1-18(24)8-5-12-21(13-9-18)17(23)20-11-10-19-16(22)14-15-6-3-2-4-7-15/h15,24H,2-14H2,1H3,(H,19,22)(H,20,23)
InChIKeyXJMAWAJHIZBHOL-UHFFFAOYSA-N
XLogP2.02
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-hydroxy-4-methylazepane-1-carboxamide
CID 107404101
2-cyclohexyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide
CID 111739416
2-cyclopentyl-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80706726
4-hydroxy-4-methylazepane-1-carbohydrazide
CID 107405919
N-cyclopropyl-4-hydroxy-4-methylazepane-1-carboxamide
CID 107404102
N-cyclobutyl-4-hydroxy-4-methylazepane-1-carboxamide
CID 107404109
2-[4-(aminomethyl)cyclohexyl]-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107408880
2-[[(4-hydroxy-4-methylazepane-1-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 107405688
N-[2-[(2-cyclopentylacetyl)amino]ethyl]-1-hydroxycyclopentane-1-carboxamide
CID 110921981
ethyl 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]acetate
CID 107405958
2-cycloheptyl-N-[2-(propan-2-ylamino)ethyl]acetamide
CID 114458404
(3R)-N-[2-[(2-cyclopentylacetyl)amino]ethyl]-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide
CID 98203475

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyclohexylacetyl)amino]ethyl]-4-hydroxy-4-methylazepane-1-carboxamide?
The IUPAC name of N-[2-[(2-cyclohexylacetyl)amino]ethyl]-4-hydroxy-4-methylazepane-1-carboxamide (CID 122144324) is N-[2-[(2-cyclohexylacetyl)amino]ethyl]-4-hydroxy-4-methylazepane-1-carboxamide.
What is the SMILES notation for N-[2-[(2-cyclohexylacetyl)amino]ethyl]-4-hydroxy-4-methylazepane-1-carboxamide?
The canonical SMILES for N-[2-[(2-cyclohexylacetyl)amino]ethyl]-4-hydroxy-4-methylazepane-1-carboxamide is CC1(O)CCCN(C(=O)NCCNC(=O)CC2CCCCC2)CC1.
What is the InChIKey of N-[2-[(2-cyclohexylacetyl)amino]ethyl]-4-hydroxy-4-methylazepane-1-carboxamide?
The InChIKey is XJMAWAJHIZBHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O3/c1-18(24)8-5-12-21(13-9-18)17(23)20-11-10-19-16(22)14-15-6-3-2-4-7-15/h15,24H,2-14H2,1H3,(H,19,22)(H,20,23).
What are the key properties of N-[2-[(2-cyclohexylacetyl)amino]ethyl]-4-hydroxy-4-methylazepane-1-carboxamide?
N-[2-[(2-cyclohexylacetyl)amino]ethyl]-4-hydroxy-4-methylazepane-1-carboxamide has a molecular weight of 339.48 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyclohexylacetyl)amino]ethyl]-4-hydroxy-4-methylazepane-1-carboxamide is sourced from PubChem (CID 122144324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).