2-[[N-butyl-N'-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C22H36N4O3 — CID 111963843

IUPAC2-[[N-butyl-N'-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\Cc1ccc(OC)cc1OC1CCCC1)NCC(=O)N(C)C
InChIInChI=1S/C22H36N4O3/c1-5-6-13-23-22(25-16-21(27)26(2)3)24-15-17-11-12-19(28-4)14-20(17)29-18-9-7-8-10-18/h11-12,14,18H,5-10,13,15-16H2,1-4H3,(H2,23,24,25)
InChIKeyVKYKOINMQGPRQN-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.94
Rot. Bonds10

About 2-[[N-butyl-N'-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-butyl-N'-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111963843) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-[[N-butyl-N'-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-butyl-N'-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111963843
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Name2-[[N-butyl-N'-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\Cc1ccc(OC)cc1OC1CCCC1)NCC(=O)N(C)C
InChIInChI=1S/C22H36N4O3/c1-5-6-13-23-22(25-16-21(27)26(2)3)24-15-17-11-12-19(28-4)14-20(17)29-18-9-7-8-10-18/h11-12,14,18H,5-10,13,15-16H2,1-4H3,(H2,23,24,25)
InChIKeyVKYKOINMQGPRQN-UHFFFAOYSA-N
XLogP2.94
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[N-butyl-N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111564771
2-[[N'-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111963849
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111544778
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033379
2-[[N-butyl-N'-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044988
2-[[N-butyl-N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365089
2-[[N-butyl-N'-[[2-(cyclopropylmethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111577852
2-[[N'-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365596
2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842778
2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111963778
2-[[N-butyl-N'-[(3-fluoro-5-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110034635
2-[[N-butyl-N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111200525

Frequently Asked Questions

What is the IUPAC name of 2-[[N-butyl-N'-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-butyl-N'-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111963843) is 2-[[N-butyl-N'-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-butyl-N'-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-butyl-N'-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CCCCN/C(=N\Cc1ccc(OC)cc1OC1CCCC1)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N-butyl-N'-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is VKYKOINMQGPRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-5-6-13-23-22(25-16-21(27)26(2)3)24-15-17-11-12-19(28-4)14-20(17)29-18-9-7-8-10-18/h11-12,14,18H,5-10,13,15-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[[N-butyl-N'-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-butyl-N'-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 404.56 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-butyl-N'-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111963843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).