N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-(3-methoxyphenyl)furan-2-carboxamide

C27H31N3O4 — CID 40624258

IUPACN-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-(3-methoxyphenyl)furan-2-carboxamide
SMILESCOc1cccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C27H31N3O4/c1-29(2)21-15-13-19(14-16-21)25(26(31)28-20-8-4-5-9-20)30(27(32)24-12-7-17-34-24)22-10-6-11-23(18-22)33-3/h6-7,10-18,20,25H,4-5,8-9H2,1-3H3,(H,28,31)/t25-/m0/s1
InChIKeyOXRUZNKSFJELAJ-VWLOTQADSA-N
MW461.56 g/mol
LogP4.80
Rot. Bonds8

About N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-(3-methoxyphenyl)furan-2-carboxamide

N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-(3-methoxyphenyl)furan-2-carboxamide (PubChem CID 40624258) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-(3-methoxyphenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-(3-methoxyphenyl)furan-2-carboxamide
PubChem CID40624258
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC NameN-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-(3-methoxyphenyl)furan-2-carboxamide
SMILESCOc1cccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C27H31N3O4/c1-29(2)21-15-13-19(14-16-21)25(26(31)28-20-8-4-5-9-20)30(27(32)24-12-7-17-34-24)22-10-6-11-23(18-22)33-3/h6-7,10-18,20,25H,4-5,8-9H2,1-3H3,(H,28,31)/t25-/m0/s1
InChIKeyOXRUZNKSFJELAJ-VWLOTQADSA-N
XLogP4.80
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-N-[2-(cyclopentylamino)-1-(3-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide
CID 3196708
N-(1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]furan-2-carboxamide
CID 3196461
N-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclopentylamino)-1-(3-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide
CID 1469243
N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-methylphenyl)furan-2-carboxamide
CID 3196936
N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)furan-2-carboxamide
CID 3196908
N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)furan-2-carboxamide
CID 1441771
N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)furan-2-carboxamide
CID 1441767
N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)furan-2-carboxamide
CID 3196870
N-[(1R)-2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(4-methoxyphenyl)furan-2-carboxamide
CID 7145162
N-[2-(cyclopentylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-(2-ethylphenyl)furan-2-carboxamide
CID 3196667
N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)furan-2-carboxamide
CID 1441925
N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-phenylfuran-2-carboxamide
CID 3196884

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-(3-methoxyphenyl)furan-2-carboxamide?
The IUPAC name of N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-(3-methoxyphenyl)furan-2-carboxamide (CID 40624258) is N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-(3-methoxyphenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-(3-methoxyphenyl)furan-2-carboxamide?
The canonical SMILES for N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-(3-methoxyphenyl)furan-2-carboxamide is COc1cccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(N(C)C)cc2)c1.
What is the InChIKey of N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-(3-methoxyphenyl)furan-2-carboxamide?
The InChIKey is OXRUZNKSFJELAJ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-29(2)21-15-13-19(14-16-21)25(26(31)28-20-8-4-5-9-20)30(27(32)24-12-7-17-34-24)22-10-6-11-23(18-22)33-3/h6-7,10-18,20,25H,4-5,8-9H2,1-3H3,(H,28,31)/t25-/m0/s1.
What are the key properties of N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-(3-methoxyphenyl)furan-2-carboxamide?
N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-(3-methoxyphenyl)furan-2-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-(3-methoxyphenyl)furan-2-carboxamide is sourced from PubChem (CID 40624258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).