N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)cyclopropanecarboxamide

C28H39N3O6 — CID 4044029

IUPACN-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)cyclopropanecarboxamide
SMILESCOc1ccc(CCN(Cc2ccco2)C(=O)CN(CCCN2CCOCC2)C(=O)C2CC2)cc1OC
InChIInChI=1S/C28H39N3O6/c1-34-25-9-6-22(19-26(25)35-2)10-13-30(20-24-5-3-16-37-24)27(32)21-31(28(33)23-7-8-23)12-4-11-29-14-17-36-18-15-29/h3,5-6,9,16,19,23H,4,7-8,10-15,17-18,20-21H2,1-2H3
InChIKeyXVJQPYOVFHJPCE-UHFFFAOYSA-N
MW513.64 g/mol
LogP2.83
Rot. Bonds14

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)cyclopropanecarboxamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)cyclopropanecarboxamide (PubChem CID 4044029) has the molecular formula C28H39N3O6 and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)cyclopropanecarboxamide
PubChem CID4044029
Molecular FormulaC28H39N3O6
Molecular Weight513.64 g/mol
Exact Mass513.28
IUPAC NameN-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)cyclopropanecarboxamide
SMILESCOc1ccc(CCN(Cc2ccco2)C(=O)CN(CCCN2CCOCC2)C(=O)C2CC2)cc1OC
InChIInChI=1S/C28H39N3O6/c1-34-25-9-6-22(19-26(25)35-2)10-13-30(20-24-5-3-16-37-24)27(32)21-31(28(33)23-7-8-23)12-4-11-29-14-17-36-18-15-29/h3,5-6,9,16,19,23H,4,7-8,10-15,17-18,20-21H2,1-2H3
InChIKeyXVJQPYOVFHJPCE-UHFFFAOYSA-N
XLogP2.83
TPSA84.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)nonanamide
CID 3941830
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-fluoro-N-(3-morpholin-4-ylpropyl)benzamide
CID 4544339
4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 3984752
2-[tert-butylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide
CID 3340944
N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]cyclobutanecarboxamide
CID 3496002
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide
CID 5172479
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide
CID 3561496
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)cyclopropanecarboxamide
CID 5206229
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-2-phenylcyclopropane-1-carboxamide
CID 4021706
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 3546877
N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 5038488
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)cyclopropanecarboxamide?
The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)cyclopropanecarboxamide (CID 4044029) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)cyclopropanecarboxamide?
The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)cyclopropanecarboxamide is COc1ccc(CCN(Cc2ccco2)C(=O)CN(CCCN2CCOCC2)C(=O)C2CC2)cc1OC.
What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)cyclopropanecarboxamide?
The InChIKey is XVJQPYOVFHJPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O6/c1-34-25-9-6-22(19-26(25)35-2)10-13-30(20-24-5-3-16-37-24)27(32)21-31(28(33)23-7-8-23)12-4-11-29-14-17-36-18-15-29/h3,5-6,9,16,19,23H,4,7-8,10-15,17-18,20-21H2,1-2H3.
What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)cyclopropanecarboxamide?
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)cyclopropanecarboxamide has a molecular weight of 513.64 g/mol, XLogP of 2.83, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)cyclopropanecarboxamide is sourced from PubChem (CID 4044029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).