(3S,4S)-4-[4-(4-methoxyphenyl)butanoyl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride

C25H33ClN2O4 — CID 160762514

IUPAC(3S,4S)-4-[4-(4-methoxyphenyl)butanoyl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCOc1ccc(CCCC(=O)[C@@H]2CNC[C@H]2C(=O)NCCc2ccc(OC)cc2)cc1.Cl
InChIInChI=1S/C25H32N2O4.ClH/c1-30-20-10-6-18(7-11-20)4-3-5-24(28)22-16-26-17-23(22)25(29)27-15-14-19-8-12-21(31-2)13-9-19;/h6-13,22-23,26H,3-5,14-17H2,1-2H3,(H,27,29);1H/t22-,23-;/m1./s1
InChIKeyHKDNXPKWYKQJIP-OHIDFYLOSA-N
MW461.00 g/mol
LogP3.21
Rot. Bonds11

About (3S,4S)-4-[4-(4-methoxyphenyl)butanoyl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride

(3S,4S)-4-[4-(4-methoxyphenyl)butanoyl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 160762514) has the molecular formula C25H33ClN2O4 and a molecular weight of 461.00 g/mol. Its IUPAC name is (3S,4S)-4-[4-(4-methoxyphenyl)butanoyl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-4-[4-(4-methoxyphenyl)butanoyl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
PubChem CID160762514
Molecular FormulaC25H33ClN2O4
Molecular Weight461.00 g/mol
Exact Mass460.21
IUPAC Name(3S,4S)-4-[4-(4-methoxyphenyl)butanoyl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCOc1ccc(CCCC(=O)[C@@H]2CNC[C@H]2C(=O)NCCc2ccc(OC)cc2)cc1.Cl
InChIInChI=1S/C25H32N2O4.ClH/c1-30-20-10-6-18(7-11-20)4-3-5-24(28)22-16-26-17-23(22)25(29)27-15-14-19-8-12-21(31-2)13-9-19;/h6-13,22-23,26H,3-5,14-17H2,1-2H3,(H,27,29);1H/t22-,23-;/m1./s1
InChIKeyHKDNXPKWYKQJIP-OHIDFYLOSA-N
XLogP3.21
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.00
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917370
4-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 110297665
N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxamide
CID 79382747
N-[2-(4-fluorophenyl)ethyl]-5-(4-methoxyphenyl)pentanamide
CID 110297832
(1S,6R)-6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 737691
(3R,4R)-3-N,4-N-bis[2-(4-chlorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide
CID 154961412
(3R,4R)-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 154961382
2-N-[2-(4-methoxyphenyl)ethyl]-1-N-(2-methylpropyl)cyclopropane-1,2-dicarboxamide
CID 109131447
N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119262908
2-amino-N-[2-(4-methoxyphenyl)ethyl]cyclopentane-1-carboxamide
CID 64817742
(3R,4R)-3-N-[2-(4-fluorophenyl)ethyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 154961335
trans-(1R,2R)-N-[2-(4-methoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 896868

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-(4-methoxyphenyl)butanoyl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3S,4S)-4-[4-(4-methoxyphenyl)butanoyl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride (CID 160762514) is (3S,4S)-4-[4-(4-methoxyphenyl)butanoyl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S,4S)-4-[4-(4-methoxyphenyl)butanoyl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3S,4S)-4-[4-(4-methoxyphenyl)butanoyl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride is COc1ccc(CCCC(=O)[C@@H]2CNC[C@H]2C(=O)NCCc2ccc(OC)cc2)cc1.Cl.
What is the InChIKey of (3S,4S)-4-[4-(4-methoxyphenyl)butanoyl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is HKDNXPKWYKQJIP-OHIDFYLOSA-N. The full InChI is InChI=1S/C25H32N2O4.ClH/c1-30-20-10-6-18(7-11-20)4-3-5-24(28)22-16-26-17-23(22)25(29)27-15-14-19-8-12-21(31-2)13-9-19;/h6-13,22-23,26H,3-5,14-17H2,1-2H3,(H,27,29);1H/t22-,23-;/m1./s1.
What are the key properties of (3S,4S)-4-[4-(4-methoxyphenyl)butanoyl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride?
(3S,4S)-4-[4-(4-methoxyphenyl)butanoyl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 461.00 g/mol, XLogP of 3.21, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[4-(4-methoxyphenyl)butanoyl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 160762514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).