4-chloro-N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide

C27H36ClN3O2 — CID 4280709

IUPAC4-chloro-N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide
SMILESCCCCCCCCCCCC(=O)NN=C(C)c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H36ClN3O2/c1-3-4-5-6-7-8-9-10-11-15-26(32)31-30-21(2)23-13-12-14-25(20-23)29-27(33)22-16-18-24(28)19-17-22/h12-14,16-20H,3-11,15H2,1-2H3,(H,29,33)(H,31,32)
InChIKeySSVGYKXYGVCPDV-UHFFFAOYSA-N
MW470.06 g/mol
LogP7.35
Rot. Bonds14

About 4-chloro-N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide

4-chloro-N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide (PubChem CID 4280709) has the molecular formula C27H36ClN3O2 and a molecular weight of 470.06 g/mol. Its IUPAC name is 4-chloro-N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide
PubChem CID4280709
Molecular FormulaC27H36ClN3O2
Molecular Weight470.06 g/mol
Exact Mass469.25
IUPAC Name4-chloro-N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide
SMILESCCCCCCCCCCCC(=O)NN=C(C)c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H36ClN3O2/c1-3-4-5-6-7-8-9-10-11-15-26(32)31-30-21(2)23-13-12-14-25(20-23)29-27(33)22-16-18-24(28)19-17-22/h12-14,16-20H,3-11,15H2,1-2H3,(H,29,33)(H,31,32)
InChIKeySSVGYKXYGVCPDV-UHFFFAOYSA-N
XLogP7.35
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.06
LogP ≤ 57.35
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

4-chloro-N-[4-[N-(hexanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide
CID 5075525
N-[1-(4-chlorophenyl)ethylideneamino]dodecanamide
CID 3558408
4-[3-[(Z)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-4-oxobutanoic acid
CID 6261061
N-[3-[C-methyl-N-(undecanoylamino)carbonimidoyl]phenyl]furan-2-carboxamide
CID 4999715
N-[(E)-1-(3-bromophenyl)ethylideneamino]undecanamide
CID 19685706
3-chloro-N-[(Z)-1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]benzamide
CID 6010239
4-chloro-N-[3-[C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide
CID 5007184
4-chloro-N-[3-[(Z)-C-methyl-N-[(2-phenoxyacetyl)amino]carbonimidoyl]phenyl]benzamide
CID 6246372
N'-[1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]oxamide
CID 4185581
N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]cyclohexanecarboxamide
CID 5095870
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]dodecanamide
CID 6059481
N-[(E)-1-(3-hydroxyphenyl)ethylideneamino]decanamide
CID 19685450

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide (CID 4280709) is 4-chloro-N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide is CCCCCCCCCCCC(=O)NN=C(C)c1cccc(NC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide?
The InChIKey is SSVGYKXYGVCPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O2/c1-3-4-5-6-7-8-9-10-11-15-26(32)31-30-21(2)23-13-12-14-25(20-23)29-27(33)22-16-18-24(28)19-17-22/h12-14,16-20H,3-11,15H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of 4-chloro-N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide?
4-chloro-N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide has a molecular weight of 470.06 g/mol, XLogP of 7.35, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[N-(dodecanoylamino)-C-methylcarbonimidoyl]phenyl]benzamide is sourced from PubChem (CID 4280709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).