N,N-diethyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-5-(propylcarbamoylamino)benzamide

C30H43N5O3 — CID 93142321

IUPACN,N-diethyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-5-(propylcarbamoylamino)benzamide
SMILESCCCNC(=O)Nc1ccc(N2CCCN(C(=O)[C@@H](CC)c3ccccc3)CC2)c(C(=O)N(CC)CC)c1
InChIInChI=1S/C30H43N5O3/c1-5-17-31-30(38)32-24-15-16-27(26(22-24)29(37)33(7-3)8-4)34-18-12-19-35(21-20-34)28(36)25(6-2)23-13-10-9-11-14-23/h9-11,13-16,22,25H,5-8,12,17-21H2,1-4H3,(H2,31,32,38)/t25-/m0/s1
InChIKeyIXEHKMWOHNFUSQ-VWLOTQADSA-N
MW521.71 g/mol
LogP4.93
Rot. Bonds10

About N,N-diethyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-5-(propylcarbamoylamino)benzamide

N,N-diethyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-5-(propylcarbamoylamino)benzamide (PubChem CID 93142321) has the molecular formula C30H43N5O3 and a molecular weight of 521.71 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-5-(propylcarbamoylamino)benzamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-5-(propylcarbamoylamino)benzamide
PubChem CID93142321
Molecular FormulaC30H43N5O3
Molecular Weight521.71 g/mol
Exact Mass521.34
IUPAC NameN,N-diethyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-5-(propylcarbamoylamino)benzamide
SMILESCCCNC(=O)Nc1ccc(N2CCCN(C(=O)[C@@H](CC)c3ccccc3)CC2)c(C(=O)N(CC)CC)c1
InChIInChI=1S/C30H43N5O3/c1-5-17-31-30(38)32-24-15-16-27(26(22-24)29(37)33(7-3)8-4)34-18-12-19-35(21-20-34)28(36)25(6-2)23-13-10-9-11-14-23/h9-11,13-16,22,25H,5-8,12,17-21H2,1-4H3,(H2,31,32,38)/t25-/m0/s1
InChIKeyIXEHKMWOHNFUSQ-VWLOTQADSA-N
XLogP4.93
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.71
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N,N-diethyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-5-(propylcarbamoylamino)benzamide 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

5-acetamido-N-benzyl-N-methyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide
CID 93142319
N-[3-(diethylcarbamoyl)-4-[4-(2-phenylbutanoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42673157
5-benzamido-N-benzyl-N-methyl-2-[4-[(2R)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide
CID 98337892
5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide
CID 98369641
N-benzyl-5-[(2-methoxyacetyl)amino]-N-methyl-2-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42675395
N-[4-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide
CID 93144697
5-benzamido-2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42675254
5-benzamido-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 42757077
5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 1066282
5-benzamido-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42675297
3-methyl-N-[4-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]butanamide
CID 93139472
5-(butylcarbamoylamino)-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 4224543

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-5-(propylcarbamoylamino)benzamide?
The IUPAC name of N,N-diethyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-5-(propylcarbamoylamino)benzamide (CID 93142321) is N,N-diethyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-5-(propylcarbamoylamino)benzamide.
What is the SMILES notation for N,N-diethyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-5-(propylcarbamoylamino)benzamide?
The canonical SMILES for N,N-diethyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-5-(propylcarbamoylamino)benzamide is CCCNC(=O)Nc1ccc(N2CCCN(C(=O)[C@@H](CC)c3ccccc3)CC2)c(C(=O)N(CC)CC)c1.
What is the InChIKey of N,N-diethyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-5-(propylcarbamoylamino)benzamide?
The InChIKey is IXEHKMWOHNFUSQ-VWLOTQADSA-N. The full InChI is InChI=1S/C30H43N5O3/c1-5-17-31-30(38)32-24-15-16-27(26(22-24)29(37)33(7-3)8-4)34-18-12-19-35(21-20-34)28(36)25(6-2)23-13-10-9-11-14-23/h9-11,13-16,22,25H,5-8,12,17-21H2,1-4H3,(H2,31,32,38)/t25-/m0/s1.
What are the key properties of N,N-diethyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-5-(propylcarbamoylamino)benzamide?
N,N-diethyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-5-(propylcarbamoylamino)benzamide has a molecular weight of 521.71 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-5-(propylcarbamoylamino)benzamide is sourced from PubChem (CID 93142321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).