4-chloro-N-[4-[N-(hexanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide

C21H24ClN3O2 — CID 5075525

IUPAC4-chloro-N-[4-[N-(hexanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide
SMILESCCCCCC(=O)NN=C(C)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClN3O2/c1-3-4-5-6-20(26)25-24-15(2)16-9-13-19(14-10-16)23-21(27)17-7-11-18(22)12-8-17/h7-14H,3-6H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyAFFGWMZTZBHIQQ-UHFFFAOYSA-N
MW385.90 g/mol
LogP5.01
Rot. Bonds8

About 4-chloro-N-[4-[N-(hexanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide

4-chloro-N-[4-[N-(hexanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide (PubChem CID 5075525) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 4-chloro-N-[4-[N-(hexanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[N-(hexanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide
PubChem CID5075525
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name4-chloro-N-[4-[N-(hexanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide
SMILESCCCCCC(=O)NN=C(C)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClN3O2/c1-3-4-5-6-20(26)25-24-15(2)16-9-13-19(14-10-16)23-21(27)17-7-11-18(22)12-8-17/h7-14H,3-6H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyAFFGWMZTZBHIQQ-UHFFFAOYSA-N
XLogP5.01
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.90
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[1-(4-chlorophenyl)ethylideneamino]dodecanamide
CID 3558408
4-chloro-N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide
CID 4280709
4-chloro-N-[4-[N-[4-(4-chloro-2-methylphenoxy)butanoylamino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 4110646
5-[4-[(E)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-5-oxopentanoic acid
CID 6155679
N,N'-bis[1-(4-chlorophenyl)ethylideneamino]butanediamide
CID 3140698
N-[4-[(Z)-N-(decanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 6381185
N-[4-[N-(heptanoylamino)-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 5059756
N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]heptanamide
CID 6379660
N-[4-[(E)-C-methyl-N-(nonanoylamino)carbonimidoyl]phenyl]cyclopropanecarboxamide
CID 6165307
N-[4-[C-methyl-N-(undecanoylamino)carbonimidoyl]phenyl]cyclopropanecarboxamide
CID 4619504
N-[(E)-1-[4-[(4-chlorophenyl)methoxy]phenyl]ethylideneamino]octanamide
CID 91972462
N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-4-hydroxybenzamide
CID 4051552

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[N-(hexanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[N-(hexanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide (CID 5075525) is 4-chloro-N-[4-[N-(hexanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[N-(hexanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[N-(hexanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide is CCCCCC(=O)NN=C(C)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[4-[N-(hexanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide?
The InChIKey is AFFGWMZTZBHIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-3-4-5-6-20(26)25-24-15(2)16-9-13-19(14-10-16)23-21(27)17-7-11-18(22)12-8-17/h7-14H,3-6H2,1-2H3,(H,23,27)(H,25,26).
What are the key properties of 4-chloro-N-[4-[N-(hexanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide?
4-chloro-N-[4-[N-(hexanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide has a molecular weight of 385.90 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[N-(hexanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide is sourced from PubChem (CID 5075525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).