2-[[N'-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C21H27ClN4O2 — CID 111540053

IUPAC2-[[N'-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(CCN/C(=N/Cc2ccccc2Cl)NCC(=O)N(C)C)cc1
InChIInChI=1S/C21H27ClN4O2/c1-26(2)20(27)15-25-21(24-14-17-6-4-5-7-19(17)22)23-13-12-16-8-10-18(28-3)11-9-16/h4-11H,12-15H2,1-3H3,(H2,23,24,25)
InChIKeyMVYBDNSUBPIUAP-UHFFFAOYSA-N
MW402.93 g/mol
LogP2.71
Rot. Bonds8

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

2-[[N'-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111540053) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 2-[[N'-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111540053
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name2-[[N'-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(CCN/C(=N/Cc2ccccc2Cl)NCC(=O)N(C)C)cc1
InChIInChI=1S/C21H27ClN4O2/c1-26(2)20(27)15-25-21(24-14-17-6-4-5-7-19(17)22)23-13-12-16-8-10-18(28-3)11-9-16/h4-11H,12-15H2,1-3H3,(H2,23,24,25)
InChIKeyMVYBDNSUBPIUAP-UHFFFAOYSA-N
XLogP2.71
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-chlorophenyl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842534
2-[[N'-[(4-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111538261
2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111982990
2-[[N'-[(2-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768195
2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111541435
2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111493945
2-[[[2-(2-chlorophenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111751609
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111182548
2-[[N'-[(3-chlorophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111540131
2-[[N-(2-ethoxyethyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842560
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111841910
2-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110035513

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111540053) is 2-[[N'-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide is COc1ccc(CCN/C(=N/Cc2ccccc2Cl)NCC(=O)N(C)C)cc1.
What is the InChIKey of 2-[[N'-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is MVYBDNSUBPIUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-26(2)20(27)15-25-21(24-14-17-6-4-5-7-19(17)22)23-13-12-16-8-10-18(28-3)11-9-16/h4-11H,12-15H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[[N'-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 402.93 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111540053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).