4-[[[N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide

C23H30N4O2 — CID 111872837

IUPAC4-[[[N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESC/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCC1(c2ccccc2OC)CC1
InChIInChI=1S/C23H30N4O2/c1-24-22(25-15-17-9-11-18(12-10-17)21(28)27(2)3)26-16-23(13-14-23)19-7-5-6-8-20(19)29-4/h5-12H,13-16H2,1-4H3,(H2,24,25,26)
InChIKeyGDGYFDQHYMQRBW-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.79
Rot. Bonds7

About 4-[[[N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide

4-[[[N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 111872837) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-[[[N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
PubChem CID111872837
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name4-[[[N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESC/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCC1(c2ccccc2OC)CC1
InChIInChI=1S/C23H30N4O2/c1-24-22(25-15-17-9-11-18(12-10-17)21(28)27(2)3)26-16-23(13-14-23)19-7-5-6-8-20(19)29-4/h5-12H,13-16H2,1-4H3,(H2,24,25,26)
InChIKeyGDGYFDQHYMQRBW-UHFFFAOYSA-N
XLogP2.79
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[[ethylamino-[[1-(2-methoxyphenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873779
4-[[[N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875245
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360253
4-[[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111683212
4-[[[N-[(2,3-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874548
N,N-dimethyl-4-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111377918
N,N-dimethyl-4-[[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111875242
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111793112
4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111875269
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471275
4-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111571094
4-[[[N-[[1-(3-chlorophenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872908

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide (CID 111872837) is 4-[[[N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide is C/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCC1(c2ccccc2OC)CC1.
What is the InChIKey of 4-[[[N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is GDGYFDQHYMQRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-24-22(25-15-17-9-11-18(12-10-17)21(28)27(2)3)26-16-23(13-14-23)19-7-5-6-8-20(19)29-4/h5-12H,13-16H2,1-4H3,(H2,24,25,26).
What are the key properties of 4-[[[N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
4-[[[N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 394.52 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111872837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).