N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]benzamide

C18H19Cl2N3O — CID 6187802

IUPACN-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]benzamide
SMILESO=C(N/N=C\c1ccc(N(CCCl)CCCl)cc1)c1ccccc1
InChIInChI=1S/C18H19Cl2N3O/c19-10-12-23(13-11-20)17-8-6-15(7-9-17)14-21-22-18(24)16-4-2-1-3-5-16/h1-9,14H,10-13H2,(H,22,24)/b21-14-
InChIKeyOOHDQWHCBQDUDI-STZFKDTASA-N
MW364.28 g/mol
LogP3.73
Rot. Bonds8

About N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]benzamide

N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]benzamide (PubChem CID 6187802) has the molecular formula C18H19Cl2N3O and a molecular weight of 364.28 g/mol. Its IUPAC name is N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]benzamide
PubChem CID6187802
Molecular FormulaC18H19Cl2N3O
Molecular Weight364.28 g/mol
Exact Mass363.09
IUPAC NameN-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]benzamide
SMILESO=C(N/N=C\c1ccc(N(CCCl)CCCl)cc1)c1ccccc1
InChIInChI=1S/C18H19Cl2N3O/c19-10-12-23(13-11-20)17-8-6-15(7-9-17)14-21-22-18(24)16-4-2-1-3-5-16/h1-9,14H,10-13H2,(H,22,24)/b21-14-
InChIKeyOOHDQWHCBQDUDI-STZFKDTASA-N
XLogP3.73
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methylideneamino]benzamide
CID 724426
[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]thiourea
CID 6109681
N-[(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-(diethylamino)benzamide
CID 6900909
N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 5356575
4-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzene-1,4-dicarboxamide
CID 164880526
4-chloro-N-[[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 872196
N-[(E)-[4-(dibutylamino)phenyl]methylideneamino]-4-hydroxybenzamide
CID 170647559
N-[(E)-[3-[(E)-(benzoylhydrazinylidene)methyl]-5-[(Z)-(benzoylhydrazinylidene)methyl]phenyl]methylideneamino]benzamide
CID 45048078
N-[1-[2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 3093073
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-hydroxybenzamide
CID 5410903
N-[1-[4-(dimethylamino)phenyl]-3-[2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3892833
4-bromo-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 5373596

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]benzamide?
The IUPAC name of N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]benzamide (CID 6187802) is N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]benzamide.
What is the SMILES notation for N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]benzamide?
The canonical SMILES for N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]benzamide is O=C(N/N=C\c1ccc(N(CCCl)CCCl)cc1)c1ccccc1.
What is the InChIKey of N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]benzamide?
The InChIKey is OOHDQWHCBQDUDI-STZFKDTASA-N. The full InChI is InChI=1S/C18H19Cl2N3O/c19-10-12-23(13-11-20)17-8-6-15(7-9-17)14-21-22-18(24)16-4-2-1-3-5-16/h1-9,14H,10-13H2,(H,22,24)/b21-14-.
What are the key properties of N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]benzamide?
N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]benzamide has a molecular weight of 364.28 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 6187802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).