5-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-2,3-dimethylimidazole-4-carboxamide

C18H23Cl2N5O2 — CID 3046334

IUPAC5-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-2,3-dimethylimidazole-4-carboxamide
SMILESCc1nc(NC(=O)Cc2ccc(N(CCCl)CCCl)cc2)c(C(N)=O)n1C
InChIInChI=1S/C18H23Cl2N5O2/c1-12-22-18(16(17(21)27)24(12)2)23-15(26)11-13-3-5-14(6-4-13)25(9-7-19)10-8-20/h3-6H,7-11H2,1-2H3,(H2,21,27)(H,23,26)
InChIKeyFYIKKTAKQLCUQH-UHFFFAOYSA-N
MW412.32 g/mol
LogP2.29
Rot. Bonds9

About 5-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-2,3-dimethylimidazole-4-carboxamide

5-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-2,3-dimethylimidazole-4-carboxamide (PubChem CID 3046334) has the molecular formula C18H23Cl2N5O2 and a molecular weight of 412.32 g/mol. Its IUPAC name is 5-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-2,3-dimethylimidazole-4-carboxamide.

Molecular Properties

Compound Name5-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-2,3-dimethylimidazole-4-carboxamide
PubChem CID3046334
Molecular FormulaC18H23Cl2N5O2
Molecular Weight412.32 g/mol
Exact Mass411.12
IUPAC Name5-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-2,3-dimethylimidazole-4-carboxamide
SMILESCc1nc(NC(=O)Cc2ccc(N(CCCl)CCCl)cc2)c(C(N)=O)n1C
InChIInChI=1S/C18H23Cl2N5O2/c1-12-22-18(16(17(21)27)24(12)2)23-15(26)11-13-3-5-14(6-4-13)25(9-7-19)10-8-20/h3-6H,7-11H2,1-2H3,(H2,21,27)(H,23,26)
InChIKeyFYIKKTAKQLCUQH-UHFFFAOYSA-N
XLogP2.29
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-2,3-dimethylimidazole-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-2,3-dimethylimidazole-4-carboxamide?
The IUPAC name of 5-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-2,3-dimethylimidazole-4-carboxamide (CID 3046334) is 5-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-2,3-dimethylimidazole-4-carboxamide.
What is the SMILES notation for 5-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-2,3-dimethylimidazole-4-carboxamide?
The canonical SMILES for 5-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-2,3-dimethylimidazole-4-carboxamide is Cc1nc(NC(=O)Cc2ccc(N(CCCl)CCCl)cc2)c(C(N)=O)n1C.
What is the InChIKey of 5-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-2,3-dimethylimidazole-4-carboxamide?
The InChIKey is FYIKKTAKQLCUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N5O2/c1-12-22-18(16(17(21)27)24(12)2)23-15(26)11-13-3-5-14(6-4-13)25(9-7-19)10-8-20/h3-6H,7-11H2,1-2H3,(H2,21,27)(H,23,26).
What are the key properties of 5-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-2,3-dimethylimidazole-4-carboxamide?
5-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-2,3-dimethylimidazole-4-carboxamide has a molecular weight of 412.32 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-2,3-dimethylimidazole-4-carboxamide is sourced from PubChem (CID 3046334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).