(2S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide

C21H27N3O3 — CID 52521085

IUPAC(2S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
SMILESCOc1ccc(CCCNC(=O)N2CCC[C@H]2c2ccncc2)cc1OC
InChIInChI=1S/C21H27N3O3/c1-26-19-8-7-16(15-20(19)27-2)5-3-11-23-21(25)24-14-4-6-18(24)17-9-12-22-13-10-17/h7-10,12-13,15,18H,3-6,11,14H2,1-2H3,(H,23,25)/t18-/m0/s1
InChIKeyMNLZJPXYIHBLPR-SFHVURJKSA-N
MW369.47 g/mol
LogP3.58
Rot. Bonds7

About (2S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide

(2S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide (PubChem CID 52521085) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (2S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
PubChem CID52521085
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(2S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
SMILESCOc1ccc(CCCNC(=O)N2CCC[C@H]2c2ccncc2)cc1OC
InChIInChI=1S/C21H27N3O3/c1-26-19-8-7-16(15-20(19)27-2)5-3-11-23-21(25)24-14-4-6-18(24)17-9-12-22-13-10-17/h7-10,12-13,15,18H,3-6,11,14H2,1-2H3,(H,23,25)/t18-/m0/s1
InChIKeyMNLZJPXYIHBLPR-SFHVURJKSA-N
XLogP3.58
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,4-dimethoxyphenyl)propyl]-2,5-dimethylpyrrolidine-1-carboxamide
CID 136514338
N-[(4-methylphenyl)methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 47022403
(2S)-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 94120791
2-(3,4-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]pyrrolidine-1-carboxamide
CID 86929184
2-(1H-benzimidazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-1-carboxamide
CID 121239371
2-pyridin-4-yl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-1-carboxamide
CID 51084887
N-[(6-methoxy-3-pyridinyl)methyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 87003003
(2R)-N-[3-(furan-2-ylmethoxy)propyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 94041255
(2S,6S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2,6-dimethylmorpholine-4-carboxamide
CID 95086958
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 34737061
(2R)-N-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 51856174
N-[3-(3,4-dimethoxyphenyl)propyl]-2,6-dimethylmorpholine-4-carboxamide
CID 48568258

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide (CID 52521085) is (2S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide is COc1ccc(CCCNC(=O)N2CCC[C@H]2c2ccncc2)cc1OC.
What is the InChIKey of (2S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide?
The InChIKey is MNLZJPXYIHBLPR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-26-19-8-7-16(15-20(19)27-2)5-3-11-23-21(25)24-14-4-6-18(24)17-9-12-22-13-10-17/h7-10,12-13,15,18H,3-6,11,14H2,1-2H3,(H,23,25)/t18-/m0/s1.
What are the key properties of (2S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide?
(2S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(3,4-dimethoxyphenyl)propyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 52521085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).