4-[[[N-[[1-(3-chlorophenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C24H32ClIN4O — CID 111872908

IUPAC4-[[[N-[[1-(3-chlorophenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCC1(c2cccc(Cl)c2)CCCC1.I
InChIInChI=1S/C24H31ClN4O.HI/c1-26-23(27-16-18-9-11-19(12-10-18)22(30)29(2)3)28-17-24(13-4-5-14-24)20-7-6-8-21(25)15-20;/h6-12,15H,4-5,13-14,16-17H2,1-3H3,(H2,26,27,28);1H
InChIKeyAOERRLPGAPVTOW-UHFFFAOYSA-N
MW554.90 g/mol
LogP4.84
Rot. Bonds6

About 4-[[[N-[[1-(3-chlorophenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[N-[[1-(3-chlorophenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111872908) has the molecular formula C24H32ClIN4O and a molecular weight of 554.90 g/mol. Its IUPAC name is 4-[[[N-[[1-(3-chlorophenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[[1-(3-chlorophenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111872908
Molecular FormulaC24H32ClIN4O
Molecular Weight554.90 g/mol
Exact Mass554.13
IUPAC Name4-[[[N-[[1-(3-chlorophenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCC1(c2cccc(Cl)c2)CCCC1.I
InChIInChI=1S/C24H31ClN4O.HI/c1-26-23(27-16-18-9-11-19(12-10-18)22(30)29(2)3)28-17-24(13-4-5-14-24)20-7-6-8-21(25)15-20;/h6-12,15H,4-5,13-14,16-17H2,1-3H3,(H2,26,27,28);1H
InChIKeyAOERRLPGAPVTOW-UHFFFAOYSA-N
XLogP4.84
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.90
LogP ≤ 54.84
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[[[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874702
4-[[[N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875245
N,N-dimethyl-4-[[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111875242
4-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111571094
3-[[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111639772
N-methyl-4-[[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111852715
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111640457
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111233287
N,N-diethyl-4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111855460
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111640392
N-ethyl-4-[[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111852452
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111639937

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[[1-(3-chlorophenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-[[1-(3-chlorophenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111872908) is 4-[[[N-[[1-(3-chlorophenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[[1-(3-chlorophenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[[1-(3-chlorophenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is C/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCC1(c2cccc(Cl)c2)CCCC1.I.
What is the InChIKey of 4-[[[N-[[1-(3-chlorophenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is AOERRLPGAPVTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O.HI/c1-26-23(27-16-18-9-11-19(12-10-18)22(30)29(2)3)28-17-24(13-4-5-14-24)20-7-6-8-21(25)15-20;/h6-12,15H,4-5,13-14,16-17H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of 4-[[[N-[[1-(3-chlorophenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[N-[[1-(3-chlorophenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 554.90 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[[1-(3-chlorophenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111872908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).