4-[bis(2-chloroethyl)amino]-N-(4-methylphenyl)benzamide

C18H20Cl2N2O — CID 46207013

IUPAC4-[bis(2-chloroethyl)amino]-N-(4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(N(CCCl)CCCl)cc2)cc1
InChIInChI=1S/C18H20Cl2N2O/c1-14-2-6-16(7-3-14)21-18(23)15-4-8-17(9-5-15)22(12-10-19)13-11-20/h2-9H,10-13H2,1H3,(H,21,23)
InChIKeyYUHSPIYJWBBMHU-UHFFFAOYSA-N
MW351.28 g/mol
LogP4.53
Rot. Bonds7

About 4-[bis(2-chloroethyl)amino]-N-(4-methylphenyl)benzamide

4-[bis(2-chloroethyl)amino]-N-(4-methylphenyl)benzamide (PubChem CID 46207013) has the molecular formula C18H20Cl2N2O and a molecular weight of 351.28 g/mol. Its IUPAC name is 4-[bis(2-chloroethyl)amino]-N-(4-methylphenyl)benzamide.

Molecular Properties

Compound Name4-[bis(2-chloroethyl)amino]-N-(4-methylphenyl)benzamide
PubChem CID46207013
Molecular FormulaC18H20Cl2N2O
Molecular Weight351.28 g/mol
Exact Mass350.10
IUPAC Name4-[bis(2-chloroethyl)amino]-N-(4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(N(CCCl)CCCl)cc2)cc1
InChIInChI=1S/C18H20Cl2N2O/c1-14-2-6-16(7-3-14)21-18(23)15-4-8-17(9-5-15)22(12-10-19)13-11-20/h2-9H,10-13H2,1H3,(H,21,23)
InChIKeyYUHSPIYJWBBMHU-UHFFFAOYSA-N
XLogP4.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-chloroethyl)amino]-N-(4-methylphenyl)benzamide?
The IUPAC name of 4-[bis(2-chloroethyl)amino]-N-(4-methylphenyl)benzamide (CID 46207013) is 4-[bis(2-chloroethyl)amino]-N-(4-methylphenyl)benzamide.
What is the SMILES notation for 4-[bis(2-chloroethyl)amino]-N-(4-methylphenyl)benzamide?
The canonical SMILES for 4-[bis(2-chloroethyl)amino]-N-(4-methylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(N(CCCl)CCCl)cc2)cc1.
What is the InChIKey of 4-[bis(2-chloroethyl)amino]-N-(4-methylphenyl)benzamide?
The InChIKey is YUHSPIYJWBBMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O/c1-14-2-6-16(7-3-14)21-18(23)15-4-8-17(9-5-15)22(12-10-19)13-11-20/h2-9H,10-13H2,1H3,(H,21,23).
What are the key properties of 4-[bis(2-chloroethyl)amino]-N-(4-methylphenyl)benzamide?
4-[bis(2-chloroethyl)amino]-N-(4-methylphenyl)benzamide has a molecular weight of 351.28 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-chloroethyl)amino]-N-(4-methylphenyl)benzamide is sourced from PubChem (CID 46207013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).