N-(1-phenyl-2-pyrrolidin-1-ylethyl)-2-pyridin-4-ylazepane-1-carboxamide

C24H32N4O — CID 78892187

IUPACN-(1-phenyl-2-pyrrolidin-1-ylethyl)-2-pyridin-4-ylazepane-1-carboxamide
SMILESO=C(NC(CN1CCCC1)c1ccccc1)N1CCCCCC1c1ccncc1
InChIInChI=1S/C24H32N4O/c29-24(28-18-6-2-5-11-23(28)21-12-14-25-15-13-21)26-22(19-27-16-7-8-17-27)20-9-3-1-4-10-20/h1,3-4,9-10,12-15,22-23H,2,5-8,11,16-19H2,(H,26,29)
InChIKeyGTAATOUOUGHCGZ-UHFFFAOYSA-N
MW392.55 g/mol
LogP4.55
Rot. Bonds5

About N-(1-phenyl-2-pyrrolidin-1-ylethyl)-2-pyridin-4-ylazepane-1-carboxamide

N-(1-phenyl-2-pyrrolidin-1-ylethyl)-2-pyridin-4-ylazepane-1-carboxamide (PubChem CID 78892187) has the molecular formula C24H32N4O and a molecular weight of 392.55 g/mol. Its IUPAC name is N-(1-phenyl-2-pyrrolidin-1-ylethyl)-2-pyridin-4-ylazepane-1-carboxamide.

Molecular Properties

Compound NameN-(1-phenyl-2-pyrrolidin-1-ylethyl)-2-pyridin-4-ylazepane-1-carboxamide
PubChem CID78892187
Molecular FormulaC24H32N4O
Molecular Weight392.55 g/mol
Exact Mass392.26
IUPAC NameN-(1-phenyl-2-pyrrolidin-1-ylethyl)-2-pyridin-4-ylazepane-1-carboxamide
SMILESO=C(NC(CN1CCCC1)c1ccccc1)N1CCCCCC1c1ccncc1
InChIInChI=1S/C24H32N4O/c29-24(28-18-6-2-5-11-23(28)21-12-14-25-15-13-21)26-22(19-27-16-7-8-17-27)20-9-3-1-4-10-20/h1,3-4,9-10,12-15,22-23H,2,5-8,11,16-19H2,(H,26,29)
InChIKeyGTAATOUOUGHCGZ-UHFFFAOYSA-N
XLogP4.55
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-hydroxy-1-phenylbutyl)-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 111456100
2-chloro-N-[3-oxo-1-phenyl-3-(2-pyridin-4-ylazepan-1-yl)propyl]benzamide
CID 55764536
(2S)-N-[(1S)-1-phenylethyl]-2-pyridin-4-ylazepane-1-carbothioamide
CID 97021175
N-[4-(4-hydroxyphenyl)butan-2-yl]-2-pyridin-4-ylazepane-1-carboxamide
CID 87003054
(2R)-N-naphthalen-1-yl-2-pyridin-4-ylpiperidine-1-carboxamide
CID 929734
(2R)-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 94031024
(2S)-N-[(2S)-2-[cyclopropyl(methyl)amino]propyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 97087324
N-(4-hydroxycyclohexyl)-2-pyridin-4-ylazepane-1-carboxamide
CID 110894690
[(3S)-1-benzylpiperidin-3-yl]-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 98763268
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 112831935
2,2-diphenyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 57190770
(2R)-N-(2-ethylsulfanylphenyl)-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 94156095

Frequently Asked Questions

What is the IUPAC name of N-(1-phenyl-2-pyrrolidin-1-ylethyl)-2-pyridin-4-ylazepane-1-carboxamide?
The IUPAC name of N-(1-phenyl-2-pyrrolidin-1-ylethyl)-2-pyridin-4-ylazepane-1-carboxamide (CID 78892187) is N-(1-phenyl-2-pyrrolidin-1-ylethyl)-2-pyridin-4-ylazepane-1-carboxamide.
What is the SMILES notation for N-(1-phenyl-2-pyrrolidin-1-ylethyl)-2-pyridin-4-ylazepane-1-carboxamide?
The canonical SMILES for N-(1-phenyl-2-pyrrolidin-1-ylethyl)-2-pyridin-4-ylazepane-1-carboxamide is O=C(NC(CN1CCCC1)c1ccccc1)N1CCCCCC1c1ccncc1.
What is the InChIKey of N-(1-phenyl-2-pyrrolidin-1-ylethyl)-2-pyridin-4-ylazepane-1-carboxamide?
The InChIKey is GTAATOUOUGHCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O/c29-24(28-18-6-2-5-11-23(28)21-12-14-25-15-13-21)26-22(19-27-16-7-8-17-27)20-9-3-1-4-10-20/h1,3-4,9-10,12-15,22-23H,2,5-8,11,16-19H2,(H,26,29).
What are the key properties of N-(1-phenyl-2-pyrrolidin-1-ylethyl)-2-pyridin-4-ylazepane-1-carboxamide?
N-(1-phenyl-2-pyrrolidin-1-ylethyl)-2-pyridin-4-ylazepane-1-carboxamide has a molecular weight of 392.55 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenyl-2-pyrrolidin-1-ylethyl)-2-pyridin-4-ylazepane-1-carboxamide is sourced from PubChem (CID 78892187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).