3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide

C22H29Cl2N5O2 — CID 25018558

IUPAC3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1cccc(NC(=O)Nc2ccc(N(CCCl)CCCl)cc2)c1
InChIInChI=1S/C22H29Cl2N5O2/c1-28(2)15-12-25-21(30)17-4-3-5-19(16-17)27-22(31)26-18-6-8-20(9-7-18)29(13-10-23)14-11-24/h3-9,16H,10-15H2,1-2H3,(H,25,30)(H2,26,27,31)
InChIKeyCBBZBWGICKFARD-UHFFFAOYSA-N
MW466.41 g/mol
LogP3.91
Rot. Bonds11

About 3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide

3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 25018558) has the molecular formula C22H29Cl2N5O2 and a molecular weight of 466.41 g/mol. Its IUPAC name is 3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID25018558
Molecular FormulaC22H29Cl2N5O2
Molecular Weight466.41 g/mol
Exact Mass465.17
IUPAC Name3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1cccc(NC(=O)Nc2ccc(N(CCCl)CCCl)cc2)c1
InChIInChI=1S/C22H29Cl2N5O2/c1-28(2)15-12-25-21(30)17-4-3-5-19(16-17)27-22(31)26-18-6-8-20(9-7-18)29(13-10-23)14-11-24/h3-9,16H,10-15H2,1-2H3,(H,25,30)(H2,26,27,31)
InChIKeyCBBZBWGICKFARD-UHFFFAOYSA-N
XLogP3.91
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-[2-(dimethylamino)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

3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide
CID 53319324
3-N-(3-acetylphenyl)-1-N-[2-(dimethylamino)ethyl]benzene-1,3-dicarboxamide
CID 109053236
3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-[[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]benzoyl]amino]pentyl]benzamide
CID 11958333
9-[5-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-2-methylanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide
CID 25019857
methyl 3-[[3-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate
CID 109053241
N-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-phenylbenzamide
CID 70144629
4-[[3-[[3-[bis(2-chloroethyl)amino]benzoyl]amino]benzoyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide
CID 139702636
9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methylanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide
CID 90842585
methyl 3-[[4-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate
CID 109045824
9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide
CID 91466883
1-N-[2-(dimethylamino)ethyl]-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109053234
1-N-[2-(dimethylamino)ethyl]-3-N-(4-piperidin-1-ylphenyl)benzene-1,3-dicarboxamide
CID 109053246

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide (CID 25018558) is 3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCNC(=O)c1cccc(NC(=O)Nc2ccc(N(CCCl)CCCl)cc2)c1.
What is the InChIKey of 3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is CBBZBWGICKFARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2N5O2/c1-28(2)15-12-25-21(30)17-4-3-5-19(16-17)27-22(31)26-18-6-8-20(9-7-18)29(13-10-23)14-11-24/h3-9,16H,10-15H2,1-2H3,(H,25,30)(H2,26,27,31).
What are the key properties of 3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide?
3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 466.41 g/mol, XLogP of 3.91, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 25018558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).