4-chloro-N-[N'-[1-(4-chlorophenyl)-3-phenylprop-2-ynyl]carbamimidoyl]benzamide

C23H17Cl2N3O — CID 129026371

IUPAC4-chloro-N-[N'-[1-(4-chlorophenyl)-3-phenylprop-2-ynyl]carbamimidoyl]benzamide
SMILESN/C(=N\C(C#Cc1ccccc1)c1ccc(Cl)cc1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl2N3O/c24-19-11-7-17(8-12-19)21(15-6-16-4-2-1-3-5-16)27-23(26)28-22(29)18-9-13-20(25)14-10-18/h1-5,7-14,21H,(H3,26,27,28,29)
InChIKeyNIMWSNIGXWZDSG-UHFFFAOYSA-N
MW422.32 g/mol
LogP4.83
Rot. Bonds3

About 4-chloro-N-[N'-[1-(4-chlorophenyl)-3-phenylprop-2-ynyl]carbamimidoyl]benzamide

4-chloro-N-[N'-[1-(4-chlorophenyl)-3-phenylprop-2-ynyl]carbamimidoyl]benzamide (PubChem CID 129026371) has the molecular formula C23H17Cl2N3O and a molecular weight of 422.32 g/mol. Its IUPAC name is 4-chloro-N-[N'-[1-(4-chlorophenyl)-3-phenylprop-2-ynyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[N'-[1-(4-chlorophenyl)-3-phenylprop-2-ynyl]carbamimidoyl]benzamide
PubChem CID129026371
Molecular FormulaC23H17Cl2N3O
Molecular Weight422.32 g/mol
Exact Mass421.07
IUPAC Name4-chloro-N-[N'-[1-(4-chlorophenyl)-3-phenylprop-2-ynyl]carbamimidoyl]benzamide
SMILESN/C(=N\C(C#Cc1ccccc1)c1ccc(Cl)cc1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H17Cl2N3O/c24-19-11-7-17(8-12-19)21(15-6-16-4-2-1-3-5-16)27-23(26)28-22(29)18-9-13-20(25)14-10-18/h1-5,7-14,21H,(H3,26,27,28,29)
InChIKeyNIMWSNIGXWZDSG-UHFFFAOYSA-N
XLogP4.83
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-[4-[[N'-[bis(4-chlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138492
2-amino-3-[4-[[N'-[bis(4-chlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138496
4-chloro-N-[(E)-[(E)-1,5-diphenylpent-1-en-4-yn-3-ylidene]amino]benzamide
CID 6304716
3-[(1R)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pentane-2,4-dione
CID 102312739
4-(4-chlorophenyl)-N-[(2R)-2-hydroxy-2-phenylacetyl]benzamide
CID 22872207
4-(1-hydroxy-3-phenylprop-2-ynyl)benzoic acid
CID 19705966
4-(2-phenylethynyl)benzamide
CID 23130608
(3S)-1-(4-chlorophenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one
CID 162539733
[(E)-[[(4-chlorobenzoyl)amino]-phenylmethylidene]amino]-trimethylazanium
CID 13104092
(2E)-2-benzylidene-1-(4-chlorophenyl)-4-phenylbut-3-yn-1-one
CID 44632248
4-chloro-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide
CID 157445523
4-[3-[(4-chlorobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549768

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[N'-[1-(4-chlorophenyl)-3-phenylprop-2-ynyl]carbamimidoyl]benzamide?
The IUPAC name of 4-chloro-N-[N'-[1-(4-chlorophenyl)-3-phenylprop-2-ynyl]carbamimidoyl]benzamide (CID 129026371) is 4-chloro-N-[N'-[1-(4-chlorophenyl)-3-phenylprop-2-ynyl]carbamimidoyl]benzamide.
What is the SMILES notation for 4-chloro-N-[N'-[1-(4-chlorophenyl)-3-phenylprop-2-ynyl]carbamimidoyl]benzamide?
The canonical SMILES for 4-chloro-N-[N'-[1-(4-chlorophenyl)-3-phenylprop-2-ynyl]carbamimidoyl]benzamide is N/C(=N\C(C#Cc1ccccc1)c1ccc(Cl)cc1)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[N'-[1-(4-chlorophenyl)-3-phenylprop-2-ynyl]carbamimidoyl]benzamide?
The InChIKey is NIMWSNIGXWZDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O/c24-19-11-7-17(8-12-19)21(15-6-16-4-2-1-3-5-16)27-23(26)28-22(29)18-9-13-20(25)14-10-18/h1-5,7-14,21H,(H3,26,27,28,29).
What are the key properties of 4-chloro-N-[N'-[1-(4-chlorophenyl)-3-phenylprop-2-ynyl]carbamimidoyl]benzamide?
4-chloro-N-[N'-[1-(4-chlorophenyl)-3-phenylprop-2-ynyl]carbamimidoyl]benzamide has a molecular weight of 422.32 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N'-[1-(4-chlorophenyl)-3-phenylprop-2-ynyl]carbamimidoyl]benzamide is sourced from PubChem (CID 129026371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).