2-[[N-butyl-N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C22H36N4O3 — CID 111564771

IUPAC2-[[N-butyl-N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NCC(=O)N(C)C
InChIInChI=1S/C22H36N4O3/c1-5-6-14-23-22(25-16-20(27)26(2)3)24-15-17-10-9-13-19(28-4)21(17)29-18-11-7-8-12-18/h9-10,13,18H,5-8,11-12,14-16H2,1-4H3,(H2,23,24,25)
InChIKeyJMKZAAMTGVQWJW-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.94
Rot. Bonds10

About 2-[[N-butyl-N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-butyl-N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111564771) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-[[N-butyl-N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-butyl-N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111564771
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Name2-[[N-butyl-N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NCC(=O)N(C)C
InChIInChI=1S/C22H36N4O3/c1-5-6-14-23-22(25-16-20(27)26(2)3)24-15-17-10-9-13-19(28-4)21(17)29-18-11-7-8-12-18/h9-10,13,18H,5-8,11-12,14-16H2,1-4H3,(H2,23,24,25)
InChIKeyJMKZAAMTGVQWJW-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-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111963843
2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111564588
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111564568
methyl 5-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate
CID 111564580
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111564095
N-[2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111564667
2-[[N-butyl-N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365089
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111564451
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111564844
2-[[N-butyl-N'-[[2-(cyclopropylmethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111577852
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111564101
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111564454

Frequently Asked Questions

What is the IUPAC name of 2-[[N-butyl-N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-butyl-N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111564771) is 2-[[N-butyl-N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-butyl-N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-butyl-N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CCCCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N-butyl-N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is JMKZAAMTGVQWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-5-6-14-23-22(25-16-20(27)26(2)3)24-15-17-10-9-13-19(28-4)21(17)29-18-11-7-8-12-18/h9-10,13,18H,5-8,11-12,14-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[[N-butyl-N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-butyl-N'-[(2-cyclopentyloxy-3-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-3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111564771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).