N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-pyridin-4-ylazepane-1-carboxamide

C24H34N4O — CID 112831935

IUPACN-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-pyridin-4-ylazepane-1-carboxamide
SMILESCCc1ccc(C(CNC(=O)N2CCCCCC2c2ccncc2)N(C)C)cc1
InChIInChI=1S/C24H34N4O/c1-4-19-9-11-20(12-10-19)23(27(2)3)18-26-24(29)28-17-7-5-6-8-22(28)21-13-15-25-16-14-21/h9-16,22-23H,4-8,17-18H2,1-3H3,(H,26,29)
InChIKeyBAVPNMDUHHTUPO-UHFFFAOYSA-N
MW394.56 g/mol
LogP4.57
Rot. Bonds6

About N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-pyridin-4-ylazepane-1-carboxamide

N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-pyridin-4-ylazepane-1-carboxamide (PubChem CID 112831935) has the molecular formula C24H34N4O and a molecular weight of 394.56 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-pyridin-4-ylazepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-pyridin-4-ylazepane-1-carboxamide
PubChem CID112831935
Molecular FormulaC24H34N4O
Molecular Weight394.56 g/mol
Exact Mass394.27
IUPAC NameN-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-pyridin-4-ylazepane-1-carboxamide
SMILESCCc1ccc(C(CNC(=O)N2CCCCCC2c2ccncc2)N(C)C)cc1
InChIInChI=1S/C24H34N4O/c1-4-19-9-11-20(12-10-19)23(27(2)3)18-26-24(29)28-17-7-5-6-8-22(28)21-13-15-25-16-14-21/h9-16,22-23H,4-8,17-18H2,1-3H3,(H,26,29)
InChIKeyBAVPNMDUHHTUPO-UHFFFAOYSA-N
XLogP4.57
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 97087324
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 87000351
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]cyclohexanecarboxamide
CID 46529103
N-[(4-methylphenyl)methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 47022403
N-[(6-methoxy-3-pyridinyl)methyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 87003003
(4-ethylphenyl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 42939220
N-[2-(dimethylamino)-2-phenylethyl]-2-ethylpiperidine-1-carboxamide
CID 86999382
(2R)-N-(2,5-diethylphenyl)-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 124731980
N-[4-(4-hydroxyphenyl)butan-2-yl]-2-pyridin-4-ylazepane-1-carboxamide
CID 87003054
N-(1-phenyl-2-pyrrolidin-1-ylethyl)-2-pyridin-4-ylazepane-1-carboxamide
CID 78892187
N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 78889575
[4-[(2S)-2-pyridin-4-ylazepane-1-carbonyl]phenyl]methylurea
CID 97012051

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-pyridin-4-ylazepane-1-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-pyridin-4-ylazepane-1-carboxamide (CID 112831935) is N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-pyridin-4-ylazepane-1-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-pyridin-4-ylazepane-1-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-pyridin-4-ylazepane-1-carboxamide is CCc1ccc(C(CNC(=O)N2CCCCCC2c2ccncc2)N(C)C)cc1.
What is the InChIKey of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-pyridin-4-ylazepane-1-carboxamide?
The InChIKey is BAVPNMDUHHTUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O/c1-4-19-9-11-20(12-10-19)23(27(2)3)18-26-24(29)28-17-7-5-6-8-22(28)21-13-15-25-16-14-21/h9-16,22-23H,4-8,17-18H2,1-3H3,(H,26,29).
What are the key properties of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-pyridin-4-ylazepane-1-carboxamide?
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-pyridin-4-ylazepane-1-carboxamide has a molecular weight of 394.56 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-pyridin-4-ylazepane-1-carboxamide is sourced from PubChem (CID 112831935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).