2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C23H33N5O3 — CID 111762147

IUPAC2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(C/N=C(\NCC(=O)N(C)C)NCC(c2ccco2)N2CCCC2)cc1
InChIInChI=1S/C23H33N5O3/c1-27(2)22(29)17-26-23(24-15-18-8-10-19(30-3)11-9-18)25-16-20(21-7-6-14-31-21)28-12-4-5-13-28/h6-11,14,20H,4-5,12-13,15-17H2,1-3H3,(H2,24,25,26)
InChIKeyYEKJVQNOGSNSEU-UHFFFAOYSA-N
MW427.55 g/mol
LogP2.25
Rot. Bonds9

About 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111762147) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111762147
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(C/N=C(\NCC(=O)N(C)C)NCC(c2ccco2)N2CCCC2)cc1
InChIInChI=1S/C23H33N5O3/c1-27(2)22(29)17-26-23(24-15-18-8-10-19(30-3)11-9-18)25-16-20(21-7-6-14-31-21)28-12-4-5-13-28/h6-11,14,20H,4-5,12-13,15-17H2,1-3H3,(H2,24,25,26)
InChIKeyYEKJVQNOGSNSEU-UHFFFAOYSA-N
XLogP2.25
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.25
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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Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111762147) is 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is COc1ccc(C/N=C(\NCC(=O)N(C)C)NCC(c2ccco2)N2CCCC2)cc1.
What is the InChIKey of 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is YEKJVQNOGSNSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-27(2)22(29)17-26-23(24-15-18-8-10-19(30-3)11-9-18)25-16-20(21-7-6-14-31-21)28-12-4-5-13-28/h6-11,14,20H,4-5,12-13,15-17H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 427.55 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111762147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).