N-(1-benzylpyrrolidin-3-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide

C25H31N3O2 — CID 21108392

IUPACN-(1-benzylpyrrolidin-3-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)CCNCC2)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C25H31N3O2/c29-24(22-7-6-20-10-13-26-14-11-21(20)16-22)8-9-25(30)27-23-12-15-28(18-23)17-19-4-2-1-3-5-19/h1-7,16,23,26H,8-15,17-18H2,(H,27,30)
InChIKeyROANDDZZWQPARM-UHFFFAOYSA-N
MW405.54 g/mol
LogP2.73
Rot. Bonds7

About N-(1-benzylpyrrolidin-3-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide

N-(1-benzylpyrrolidin-3-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide (PubChem CID 21108392) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
PubChem CID21108392
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
SMILESO=C(CCC(=O)c1ccc2c(c1)CCNCC2)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C25H31N3O2/c29-24(22-7-6-20-10-13-26-14-11-21(20)16-22)8-9-25(30)27-23-12-15-28(18-23)17-19-4-2-1-3-5-19/h1-7,16,23,26H,8-15,17-18H2,(H,27,30)
InChIKeyROANDDZZWQPARM-UHFFFAOYSA-N
XLogP2.73
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(1-benzylpyrrolidin-3-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclohexyl-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
CID 21108450
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 25486470
N-(1-benzylpyrrolidin-3-yl)piperidine-4-carboxamide;dihydrochloride
CID 119831668
4-oxo-N-piperidin-4-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;hydrochloride
CID 119390143
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-phenylbutanamide
CID 51947538
N-(1-benzylpyrrolidin-3-yl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 55378288
4-oxo-4-phenyl-N-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]butanamide
CID 126851463
N-(1-benzylpyrrolidin-3-yl)-4-(5-chlorothiophen-2-yl)-4-oxobutanamide
CID 46518836
2-amino-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
CID 93027730
2-(azetidin-3-yl)-N-(1-benzylpyrrolidin-3-yl)acetamide
CID 64618361
N-(1-benzylpyrrolidin-3-yl)pyrrolidine-3-carboxamide
CID 63005959
1-(4-benzylpiperidin-1-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione
CID 21108299

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide (CID 21108392) is N-(1-benzylpyrrolidin-3-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide is O=C(CCC(=O)c1ccc2c(c1)CCNCC2)NC1CCN(Cc2ccccc2)C1.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide?
The InChIKey is ROANDDZZWQPARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c29-24(22-7-6-20-10-13-26-14-11-21(20)16-22)8-9-25(30)27-23-12-15-28(18-23)17-19-4-2-1-3-5-19/h1-7,16,23,26H,8-15,17-18H2,(H,27,30).
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide?
N-(1-benzylpyrrolidin-3-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide has a molecular weight of 405.54 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide is sourced from PubChem (CID 21108392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).