N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide

C24H31N5O2 — CID 111668338

IUPACN,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCc1cccc(C(=O)N(C)C)c1)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C24H31N5O2/c1-25-24(26-14-13-18-6-4-7-20(16-18)23(31)28(2)3)27-17-19-9-11-21(12-10-19)29-15-5-8-22(29)30/h4,6-7,9-12,16H,5,8,13-15,17H2,1-3H3,(H2,25,26,27)
InChIKeyZYPQVLBNJZPYIR-UHFFFAOYSA-N
MW421.55 g/mol
LogP2.42
Rot. Bonds7

About N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide

N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111668338) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111668338
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC NameN,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCc1cccc(C(=O)N(C)C)c1)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C24H31N5O2/c1-25-24(26-14-13-18-6-4-7-20(16-18)23(31)28(2)3)27-17-19-9-11-21(12-10-19)29-15-5-8-22(29)30/h4,6-7,9-12,16H,5,8,13-15,17H2,1-3H3,(H2,25,26,27)
InChIKeyZYPQVLBNJZPYIR-UHFFFAOYSA-N
XLogP2.42
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]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

N-methyl-3-[2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111631542
3-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668340
3-[2-[[N-(2,3-dihydro-1H-inden-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668164
3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111601627
3-[2-[[N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670755
N-butan-2-yl-3-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111412338
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111214270
N,N-dimethyl-3-[2-[[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668404
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111380177
N-[4-[2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111413531
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412766

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide (CID 111668338) is N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide is C/N=C(\NCCc1cccc(C(=O)N(C)C)c1)NCc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is ZYPQVLBNJZPYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-25-24(26-14-13-18-6-4-7-20(16-18)23(31)28(2)3)27-17-19-9-11-21(12-10-19)29-15-5-8-22(29)30/h4,6-7,9-12,16H,5,8,13-15,17H2,1-3H3,(H2,25,26,27).
What are the key properties of N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide?
N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 421.55 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111668338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).