2-chloro-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide

C20H25ClN4O — CID 111342219

IUPAC2-chloro-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccccc1Cl)NCC(C)c1ccccc1
InChIInChI=1S/C20H25ClN4O/c1-15(16-8-4-3-5-9-16)14-25-20(22-2)24-13-12-23-19(26)17-10-6-7-11-18(17)21/h3-11,15H,12-14H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyOAIJHLOITDTCLF-UHFFFAOYSA-N
MW372.90 g/mol
LogP3.04
Rot. Bonds7

About 2-chloro-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide

2-chloro-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111342219) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is 2-chloro-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide
PubChem CID111342219
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Name2-chloro-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccccc1Cl)NCC(C)c1ccccc1
InChIInChI=1S/C20H25ClN4O/c1-15(16-8-4-3-5-9-16)14-25-20(22-2)24-13-12-23-19(26)17-10-6-7-11-18(17)21/h3-11,15H,12-14H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyOAIJHLOITDTCLF-UHFFFAOYSA-N
XLogP3.04
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111704679
2-chloro-N-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]benzamide
CID 110949128
2-chloro-N-[2-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111685974
2-chloro-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111005736
2-chloro-N-[2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111417417
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111343396
3-methoxy-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111342317
4-methyl-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 111342347
2-chloro-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 110981620
2-amino-3-chloro-N-(2-phenylpropyl)benzamide
CID 115540226
2-fluoro-N-[2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109409105
1-(2-ethylsulfonylethyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343040

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide (CID 111342219) is 2-chloro-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide is C/N=C(/NCCNC(=O)c1ccccc1Cl)NCC(C)c1ccccc1.
What is the InChIKey of 2-chloro-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is OAIJHLOITDTCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O/c1-15(16-8-4-3-5-9-16)14-25-20(22-2)24-13-12-23-19(26)17-10-6-7-11-18(17)21/h3-11,15H,12-14H2,1-2H3,(H,23,26)(H2,22,24,25).
What are the key properties of 2-chloro-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide?
2-chloro-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 372.90 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111342219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).