N-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide

C25H32N4O2 — CID 92749457

IUPACN-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
SMILESCCN1CCC[C@H]1CNC(=O)c1ccc(NC(=O)N2CCCCc3ccccc32)cc1
InChIInChI=1S/C25H32N4O2/c1-2-28-16-7-10-22(28)18-26-24(30)20-12-14-21(15-13-20)27-25(31)29-17-6-5-9-19-8-3-4-11-23(19)29/h3-4,8,11-15,22H,2,5-7,9-10,16-18H2,1H3,(H,26,30)(H,27,31)/t22-/m0/s1
InChIKeyVRGVPCPFKVXJCS-QFIPXVFZSA-N
MW420.56 g/mol
LogP4.28
Rot. Bonds5

About N-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide

N-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (PubChem CID 92749457) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is N-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
PubChem CID92749457
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC NameN-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
SMILESCCN1CCC[C@H]1CNC(=O)c1ccc(NC(=O)N2CCCCc3ccccc32)cc1
InChIInChI=1S/C25H32N4O2/c1-2-28-16-7-10-22(28)18-26-24(30)20-12-14-21(15-13-20)27-25(31)29-17-6-5-9-19-8-3-4-11-23(19)29/h3-4,8,11-15,22H,2,5-7,9-10,16-18H2,1H3,(H,26,30)(H,27,31)/t22-/m0/s1
InChIKeyVRGVPCPFKVXJCS-QFIPXVFZSA-N
XLogP4.28
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[[(2R)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 92749456
N-[4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 92707737
N-[4-[2-[3-(2-ethylpiperidin-1-yl)propylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 50791553
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydrazinylbenzamide
CID 62248150
N-[4-[2-(4-methylphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338580
N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20943913
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 3919173
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-fluorobenzamide
CID 778881
N-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338629
N-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338642
N-(4-hydroxyphenyl)-3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxamide
CID 69223923
N-benzoyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69369112

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The IUPAC name of N-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (CID 92749457) is N-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.
What is the SMILES notation for N-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The canonical SMILES for N-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is CCN1CCC[C@H]1CNC(=O)c1ccc(NC(=O)N2CCCCc3ccccc32)cc1.
What is the InChIKey of N-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The InChIKey is VRGVPCPFKVXJCS-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-2-28-16-7-10-22(28)18-26-24(30)20-12-14-21(15-13-20)27-25(31)29-17-6-5-9-19-8-3-4-11-23(19)29/h3-4,8,11-15,22H,2,5-7,9-10,16-18H2,1H3,(H,26,30)(H,27,31)/t22-/m0/s1.
What are the key properties of N-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
N-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide has a molecular weight of 420.56 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is sourced from PubChem (CID 92749457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).