(2S)-N-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-2-pyridin-4-ylazepane-1-carboxamide

C19H30N4O — CID 97087324

IUPAC(2S)-N-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-2-pyridin-4-ylazepane-1-carboxamide
SMILESC[C@@H](CNC(=O)N1CCCCC[C@H]1c1ccncc1)N(C)C1CC1
InChIInChI=1S/C19H30N4O/c1-15(22(2)17-7-8-17)14-21-19(24)23-13-5-3-4-6-18(23)16-9-11-20-12-10-16/h9-12,15,17-18H,3-8,13-14H2,1-2H3,(H,21,24)/t15-,18-/m0/s1
InChIKeyISQZSEIQNQHMEK-YJBOKZPZSA-N
MW330.48 g/mol
LogP3.19
Rot. Bonds5

About (2S)-N-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-2-pyridin-4-ylazepane-1-carboxamide

(2S)-N-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-2-pyridin-4-ylazepane-1-carboxamide (PubChem CID 97087324) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-2-pyridin-4-ylazepane-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-2-pyridin-4-ylazepane-1-carboxamide
PubChem CID97087324
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name(2S)-N-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-2-pyridin-4-ylazepane-1-carboxamide
SMILESC[C@@H](CNC(=O)N1CCCCC[C@H]1c1ccncc1)N(C)C1CC1
InChIInChI=1S/C19H30N4O/c1-15(22(2)17-7-8-17)14-21-19(24)23-13-5-3-4-6-18(23)16-9-11-20-12-10-16/h9-12,15,17-18H,3-8,13-14H2,1-2H3,(H,21,24)/t15-,18-/m0/s1
InChIKeyISQZSEIQNQHMEK-YJBOKZPZSA-N
XLogP3.19
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 112831935
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 87000351
N-[4-(4-hydroxyphenyl)butan-2-yl]-2-pyridin-4-ylazepane-1-carboxamide
CID 87003054
N-[(6-methoxy-3-pyridinyl)methyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 87003003
2-propan-2-yloxy-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone
CID 95234107
N-[(4-methylphenyl)methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 47022403
N,N-diethyl-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 110871633
(2S)-N-[6-(dimethylamino)-3-pyridinyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 94796932
N-(1-phenyl-2-pyrrolidin-1-ylethyl)-2-pyridin-4-ylazepane-1-carboxamide
CID 78892187
N-(4-hydroxycyclohexyl)-2-pyridin-4-ylazepane-1-carboxamide
CID 110894690
methyl 1-[[[(2R)-2-pyridin-4-ylpyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 124616958
N-[2-[cyclopropyl(methyl)amino]propyl]-3-hydroxypyridine-4-carboxamide
CID 103762346

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-2-pyridin-4-ylazepane-1-carboxamide?
The IUPAC name of (2S)-N-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-2-pyridin-4-ylazepane-1-carboxamide (CID 97087324) is (2S)-N-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-2-pyridin-4-ylazepane-1-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-2-pyridin-4-ylazepane-1-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-2-pyridin-4-ylazepane-1-carboxamide is C[C@@H](CNC(=O)N1CCCCC[C@H]1c1ccncc1)N(C)C1CC1.
What is the InChIKey of (2S)-N-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-2-pyridin-4-ylazepane-1-carboxamide?
The InChIKey is ISQZSEIQNQHMEK-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H30N4O/c1-15(22(2)17-7-8-17)14-21-19(24)23-13-5-3-4-6-18(23)16-9-11-20-12-10-16/h9-12,15,17-18H,3-8,13-14H2,1-2H3,(H,21,24)/t15-,18-/m0/s1.
What are the key properties of (2S)-N-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-2-pyridin-4-ylazepane-1-carboxamide?
(2S)-N-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-2-pyridin-4-ylazepane-1-carboxamide has a molecular weight of 330.48 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-2-pyridin-4-ylazepane-1-carboxamide is sourced from PubChem (CID 97087324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).