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

C23H32N4O3S — CID 111564588

IUPAC2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1cccc(C/N=C(\NCC(=O)N(C)C)NCc2cccs2)c1OC1CCCC1
InChIInChI=1S/C23H32N4O3S/c1-27(2)21(28)16-26-23(25-15-19-11-7-13-31-19)24-14-17-8-6-12-20(29-3)22(17)30-18-9-4-5-10-18/h6-8,11-13,18H,4-5,9-10,14-16H2,1-3H3,(H2,24,25,26)
InChIKeySSDQZAIBEKEFAB-UHFFFAOYSA-N
MW444.60 g/mol
LogP3.40
Rot. Bonds9

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

2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111564588) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is 2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111564588
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1cccc(C/N=C(\NCC(=O)N(C)C)NCc2cccs2)c1OC1CCCC1
InChIInChI=1S/C23H32N4O3S/c1-27(2)21(28)16-26-23(25-15-19-11-7-13-31-19)24-14-17-8-6-12-20(29-3)22(17)30-18-9-4-5-10-18/h6-8,11-13,18H,4-5,9-10,14-16H2,1-3H3,(H2,24,25,26)
InChIKeySSDQZAIBEKEFAB-UHFFFAOYSA-N
XLogP3.40
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[N'-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111963849
2-[[N-butyl-N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111564771
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257653
2-[[N'-[(4-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111184007
2-[[N'-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111175649
N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111360378
2-[[N'-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111175648
2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045977
2-[[N'-[(3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111251060
N-[2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111564667
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111564021
2-[[N'-[(2-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111906795

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111564588) is 2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is COc1cccc(C/N=C(\NCC(=O)N(C)C)NCc2cccs2)c1OC1CCCC1.
What is the InChIKey of 2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is SSDQZAIBEKEFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-27(2)21(28)16-26-23(25-15-19-11-7-13-31-19)24-14-17-8-6-12-20(29-3)22(17)30-18-9-4-5-10-18/h6-8,11-13,18H,4-5,9-10,14-16H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 444.60 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111564588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).