N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)cyclopropanecarboxamide

C28H39N3O5 — CID 5206229

IUPACN-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)cyclopropanecarboxamide
SMILESCOc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(CCN2CCCC2)C(=O)C2CC2)cc1OC
InChIInChI=1S/C28H39N3O5/c1-21-6-10-24(36-21)19-30(15-12-22-7-11-25(34-2)26(18-22)35-3)27(32)20-31(28(33)23-8-9-23)17-16-29-13-4-5-14-29/h6-7,10-11,18,23H,4-5,8-9,12-17,19-20H2,1-3H3
InChIKeyLESWBORBANAWQH-UHFFFAOYSA-N
MW497.64 g/mol
LogP3.51
Rot. Bonds13

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)cyclopropanecarboxamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)cyclopropanecarboxamide (PubChem CID 5206229) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)cyclopropanecarboxamide
PubChem CID5206229
Molecular FormulaC28H39N3O5
Molecular Weight497.64 g/mol
Exact Mass497.29
IUPAC NameN-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)cyclopropanecarboxamide
SMILESCOc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(CCN2CCCC2)C(=O)C2CC2)cc1OC
InChIInChI=1S/C28H39N3O5/c1-21-6-10-24(36-21)19-30(15-12-22-7-11-25(34-2)26(18-22)35-3)27(32)20-31(28(33)23-8-9-23)17-16-29-13-4-5-14-29/h6-7,10-11,18,23H,4-5,8-9,12-17,19-20H2,1-3H3
InChIKeyLESWBORBANAWQH-UHFFFAOYSA-N
XLogP3.51
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-piperidin-1-ylethyl)benzamide
CID 3938654
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-piperidin-1-ylethyl)benzamide
CID 3955225
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]acetamide
CID 3924206
N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)cyclobutanecarboxamide
CID 4233999
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide
CID 3362458
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)cyclopropanecarboxamide
CID 4044029
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)propanamide
CID 3416049
N-(cyclopropylmethyl)-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 3436202
2-[cyclopropylmethyl(ethylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3398328
2-[acetyl(2-methylpropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 5026489
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 93114758
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 4037416

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)cyclopropanecarboxamide?
The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)cyclopropanecarboxamide (CID 5206229) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)cyclopropanecarboxamide?
The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)cyclopropanecarboxamide is COc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(CCN2CCCC2)C(=O)C2CC2)cc1OC.
What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)cyclopropanecarboxamide?
The InChIKey is LESWBORBANAWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-21-6-10-24(36-21)19-30(15-12-22-7-11-25(34-2)26(18-22)35-3)27(32)20-31(28(33)23-8-9-23)17-16-29-13-4-5-14-29/h6-7,10-11,18,23H,4-5,8-9,12-17,19-20H2,1-3H3.
What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)cyclopropanecarboxamide?
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)cyclopropanecarboxamide has a molecular weight of 497.64 g/mol, XLogP of 3.51, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)cyclopropanecarboxamide is sourced from PubChem (CID 5206229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).