4-[[[N-[2-[(2-cyclopentylacetyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide

C21H33N5O2 — CID 111874985

IUPAC4-[[[N-[2-[(2-cyclopentylacetyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESC/N=C(\NCCNC(=O)CC1CCCC1)NCc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C21H33N5O2/c1-22-21(24-13-12-23-19(27)14-16-6-4-5-7-16)25-15-17-8-10-18(11-9-17)20(28)26(2)3/h8-11,16H,4-7,12-15H2,1-3H3,(H,23,27)(H2,22,24,25)
InChIKeyAYQPTOUMVCRZBJ-UHFFFAOYSA-N
MW387.53 g/mol
LogP1.75
Rot. Bonds8

About 4-[[[N-[2-[(2-cyclopentylacetyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide

4-[[[N-[2-[(2-cyclopentylacetyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 111874985) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 4-[[[N-[2-[(2-cyclopentylacetyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[N-[2-[(2-cyclopentylacetyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
PubChem CID111874985
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name4-[[[N-[2-[(2-cyclopentylacetyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESC/N=C(\NCCNC(=O)CC1CCCC1)NCc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C21H33N5O2/c1-22-21(24-13-12-23-19(27)14-16-6-4-5-7-16)25-15-17-8-10-18(11-9-17)20(28)26(2)3/h8-11,16H,4-7,12-15H2,1-3H3,(H,23,27)(H2,22,24,25)
InChIKeyAYQPTOUMVCRZBJ-UHFFFAOYSA-N
XLogP1.75
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.75
H-Bond Donors ≤ 53
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': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[[N-(2-cyclopentylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 86778582
2-cyclohexyl-N-[2-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111244973
4-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111608883
2-cyclopentyl-N-[2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111394366
N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 111844344
4-[[[N-[3-[cyclohexyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874688
4-[[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874982
2-cyclohexyl-N-[2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111870857
4-[[[N-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111872809
N,N-dimethyl-4-[[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111371487
4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111149451
N,N-dimethyl-4-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111346125

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[2-[(2-cyclopentylacetyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[N-[2-[(2-cyclopentylacetyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide (CID 111874985) is 4-[[[N-[2-[(2-cyclopentylacetyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[N-[2-[(2-cyclopentylacetyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[N-[2-[(2-cyclopentylacetyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide is C/N=C(\NCCNC(=O)CC1CCCC1)NCc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 4-[[[N-[2-[(2-cyclopentylacetyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is AYQPTOUMVCRZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-22-21(24-13-12-23-19(27)14-16-6-4-5-7-16)25-15-17-8-10-18(11-9-17)20(28)26(2)3/h8-11,16H,4-7,12-15H2,1-3H3,(H,23,27)(H2,22,24,25).
What are the key properties of 4-[[[N-[2-[(2-cyclopentylacetyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
4-[[[N-[2-[(2-cyclopentylacetyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 387.53 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[2-[(2-cyclopentylacetyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111874985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).