4-[bis(2-chloroethyl)amino]-N-[(E)-[(2R)-2-heptylcyclopentylidene]amino]benzamide

C23H35Cl2N3O — CID 98505233

IUPAC4-[bis(2-chloroethyl)amino]-N-[(E)-[(2R)-2-heptylcyclopentylidene]amino]benzamide
SMILESCCCCCCC[C@@H]1CCC/C1=N\NC(=O)c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C23H35Cl2N3O/c1-2-3-4-5-6-8-19-9-7-10-22(19)26-27-23(29)20-11-13-21(14-12-20)28(17-15-24)18-16-25/h11-14,19H,2-10,15-18H2,1H3,(H,27,29)/b26-22+/t19-/m1/s1
InChIKeyKSBXSPHUDZRVJZ-MJOLOOBESA-N
MW440.46 g/mol
LogP6.22
Rot. Bonds13

About 4-[bis(2-chloroethyl)amino]-N-[(E)-[(2R)-2-heptylcyclopentylidene]amino]benzamide

4-[bis(2-chloroethyl)amino]-N-[(E)-[(2R)-2-heptylcyclopentylidene]amino]benzamide (PubChem CID 98505233) has the molecular formula C23H35Cl2N3O and a molecular weight of 440.46 g/mol. Its IUPAC name is 4-[bis(2-chloroethyl)amino]-N-[(E)-[(2R)-2-heptylcyclopentylidene]amino]benzamide.

Molecular Properties

Compound Name4-[bis(2-chloroethyl)amino]-N-[(E)-[(2R)-2-heptylcyclopentylidene]amino]benzamide
PubChem CID98505233
Molecular FormulaC23H35Cl2N3O
Molecular Weight440.46 g/mol
Exact Mass439.22
IUPAC Name4-[bis(2-chloroethyl)amino]-N-[(E)-[(2R)-2-heptylcyclopentylidene]amino]benzamide
SMILESCCCCCCC[C@@H]1CCC/C1=N\NC(=O)c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C23H35Cl2N3O/c1-2-3-4-5-6-8-19-9-7-10-22(19)26-27-23(29)20-11-13-21(14-12-20)28(17-15-24)18-16-25/h11-14,19H,2-10,15-18H2,1H3,(H,27,29)/b26-22+/t19-/m1/s1
InChIKeyKSBXSPHUDZRVJZ-MJOLOOBESA-N
XLogP6.22
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

4-[bis(2-chloroethyl)amino]-N-[(Z)-[(2S)-2-heptylcyclopentylidene]amino]benzamide
CID 98505235
4-[bis(2-chloroethyl)amino]-N-[(Z)-[(2R)-2-heptylcyclopentylidene]amino]benzamide
CID 98505230
[(E)-[(2R)-2-hexylcyclopentylidene]amino]urea
CID 7412207
N-[(Z)-(2-ethylcyclopentylidene)amino]-2-methylbenzamide
CID 6079142
N-(2-dodecylcyclohexylidene)hydroxylamine
CID 2729436
N-(cyclohexylideneamino)-4-(diethylamino)benzamide
CID 7929020
trans-methyl (1R,2R,3E)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate
CID 7530183
[(E)-[(2R)-2-heptylcyclopentylidene]amino] naphthalene-1-carboxylate
CID 98084110
ethyl (1R)-2-[(4-chlorobenzoyl)hydrazinylidene]cyclopentane-1-carboxylate
CID 129439843
[4-[bis(2-chloroethyl)amino]phenyl]-(4-butoxyphenyl)methanone
CID 23343318
4-decoxy-N-[(E)-(3-methylcyclohexylidene)amino]benzamide
CID 171980771
4-[bis(2-chloroethyl)amino]-N-(4-fluorophenyl)benzamide
CID 46207010

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-chloroethyl)amino]-N-[(E)-[(2R)-2-heptylcyclopentylidene]amino]benzamide?
The IUPAC name of 4-[bis(2-chloroethyl)amino]-N-[(E)-[(2R)-2-heptylcyclopentylidene]amino]benzamide (CID 98505233) is 4-[bis(2-chloroethyl)amino]-N-[(E)-[(2R)-2-heptylcyclopentylidene]amino]benzamide.
What is the SMILES notation for 4-[bis(2-chloroethyl)amino]-N-[(E)-[(2R)-2-heptylcyclopentylidene]amino]benzamide?
The canonical SMILES for 4-[bis(2-chloroethyl)amino]-N-[(E)-[(2R)-2-heptylcyclopentylidene]amino]benzamide is CCCCCCC[C@@H]1CCC/C1=N\NC(=O)c1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 4-[bis(2-chloroethyl)amino]-N-[(E)-[(2R)-2-heptylcyclopentylidene]amino]benzamide?
The InChIKey is KSBXSPHUDZRVJZ-MJOLOOBESA-N. The full InChI is InChI=1S/C23H35Cl2N3O/c1-2-3-4-5-6-8-19-9-7-10-22(19)26-27-23(29)20-11-13-21(14-12-20)28(17-15-24)18-16-25/h11-14,19H,2-10,15-18H2,1H3,(H,27,29)/b26-22+/t19-/m1/s1.
What are the key properties of 4-[bis(2-chloroethyl)amino]-N-[(E)-[(2R)-2-heptylcyclopentylidene]amino]benzamide?
4-[bis(2-chloroethyl)amino]-N-[(E)-[(2R)-2-heptylcyclopentylidene]amino]benzamide has a molecular weight of 440.46 g/mol, XLogP of 6.22, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-chloroethyl)amino]-N-[(E)-[(2R)-2-heptylcyclopentylidene]amino]benzamide is sourced from PubChem (CID 98505233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).