N,1-dimethyl-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]piperidine-4-carboxamide

C25H31N3O2 — CID 19607887

IUPACN,1-dimethyl-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]piperidine-4-carboxamide
SMILESCN1CCC(C(=O)N(C)c2ccc(C(=O)N3CCCCc4ccccc43)cc2)CC1
InChIInChI=1S/C25H31N3O2/c1-26-17-14-21(15-18-26)24(29)27(2)22-12-10-20(11-13-22)25(30)28-16-6-5-8-19-7-3-4-9-23(19)28/h3-4,7,9-13,21H,5-6,8,14-18H2,1-2H3
InChIKeyGPQVSSAPOPUXMX-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.97
Rot. Bonds3

About N,1-dimethyl-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]piperidine-4-carboxamide

N,1-dimethyl-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]piperidine-4-carboxamide (PubChem CID 19607887) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is N,1-dimethyl-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN,1-dimethyl-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]piperidine-4-carboxamide
PubChem CID19607887
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC NameN,1-dimethyl-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]piperidine-4-carboxamide
SMILESCN1CCC(C(=O)N(C)c2ccc(C(=O)N3CCCCc4ccccc43)cc2)CC1
InChIInChI=1S/C25H31N3O2/c1-26-17-14-21(15-18-26)24(29)27(2)22-12-10-20(11-13-22)25(30)28-16-6-5-8-19-7-3-4-9-23(19)28/h3-4,7,9-13,21H,5-6,8,14-18H2,1-2H3
InChIKeyGPQVSSAPOPUXMX-UHFFFAOYSA-N
XLogP3.97
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 10587836
(4-phenylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 67839485
(4-pyrrol-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 10591515
(4-aminophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2984117
[4-(chloromethyl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 43333292
2,3-dihydroindol-1-yl-[4-[dimethylsulfamoyl(methyl)amino]phenyl]methanone
CID 92664262
3,4-dihydro-2H-quinolin-1-yl-[4-(methylsulfonylmethyl)phenyl]methanone
CID 26911087
N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]-2,3-dimethylbenzohydrazide
CID 139690669
3,4-dihydro-2H-quinolin-1-yl-(1-methylpyrrol-3-yl)methanone
CID 110762715
3,4-dihydro-2H-quinolin-1-yl-(3,4-dimethylphenyl)methanone
CID 776290
2-(3,4-dihydro-2H-quinolin-1-yl)-N-methyl-2-oxo-N-phenylacetamide
CID 108505624
2-(cyclohexylamino)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide
CID 19608252

Frequently Asked Questions

What is the IUPAC name of N,1-dimethyl-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of N,1-dimethyl-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]piperidine-4-carboxamide (CID 19607887) is N,1-dimethyl-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N,1-dimethyl-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for N,1-dimethyl-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]piperidine-4-carboxamide is CN1CCC(C(=O)N(C)c2ccc(C(=O)N3CCCCc4ccccc43)cc2)CC1.
What is the InChIKey of N,1-dimethyl-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]piperidine-4-carboxamide?
The InChIKey is GPQVSSAPOPUXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-26-17-14-21(15-18-26)24(29)27(2)22-12-10-20(11-13-22)25(30)28-16-6-5-8-19-7-3-4-9-23(19)28/h3-4,7,9-13,21H,5-6,8,14-18H2,1-2H3.
What are the key properties of N,1-dimethyl-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]piperidine-4-carboxamide?
N,1-dimethyl-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]piperidine-4-carboxamide has a molecular weight of 405.54 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dimethyl-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 19607887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).