(2S)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(1,2,4-triazol-1-yl)propanamide

C18H25N5O2 — CID 94067857

IUPAC(2S)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCOc1cccc([C@@H](CNC(=O)[C@H](C)n2cncn2)N2CCCC2)c1
InChIInChI=1S/C18H25N5O2/c1-14(23-13-19-12-21-23)18(24)20-11-17(22-8-3-4-9-22)15-6-5-7-16(10-15)25-2/h5-7,10,12-14,17H,3-4,8-9,11H2,1-2H3,(H,20,24)/t14-,17+/m0/s1
InChIKeyCNSHQIUGEXNCDP-WMLDXEAASA-N
MW343.43 g/mol
LogP1.80
Rot. Bonds7

About (2S)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(1,2,4-triazol-1-yl)propanamide

(2S)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 94067857) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID94067857
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name(2S)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCOc1cccc([C@@H](CNC(=O)[C@H](C)n2cncn2)N2CCCC2)c1
InChIInChI=1S/C18H25N5O2/c1-14(23-13-19-12-21-23)18(24)20-11-17(22-8-3-4-9-22)15-6-5-7-16(10-15)25-2/h5-7,10,12-14,17H,3-4,8-9,11H2,1-2H3,(H,20,24)/t14-,17+/m0/s1
InChIKeyCNSHQIUGEXNCDP-WMLDXEAASA-N
XLogP1.80
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-pyrazol-1-ylpropanamide
CID 94036059
(2S)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94042770
1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 24658456
(2S)-2-amino-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylpentanamide
CID 119832228
2-(azepan-1-yl)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]propanamide
CID 111477458
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-dimethylpropanamide
CID 134026624
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]azocane-1-carboxamide
CID 112806953
2,6-dimethoxy-N-[2-(3-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 112506691
4-tert-butyl-N-[1-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-oxopropan-2-yl]benzamide
CID 112767398
3-iodo-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005771
2-(2,5-dimethoxyphenyl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 78822011
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-pyrazol-1-ylbenzamide
CID 78803328

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2S)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 94067857) is (2S)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(1,2,4-triazol-1-yl)propanamide is COc1cccc([C@@H](CNC(=O)[C@H](C)n2cncn2)N2CCCC2)c1.
What is the InChIKey of (2S)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is CNSHQIUGEXNCDP-WMLDXEAASA-N. The full InChI is InChI=1S/C18H25N5O2/c1-14(23-13-19-12-21-23)18(24)20-11-17(22-8-3-4-9-22)15-6-5-7-16(10-15)25-2/h5-7,10,12-14,17H,3-4,8-9,11H2,1-2H3,(H,20,24)/t14-,17+/m0/s1.
What are the key properties of (2S)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(1,2,4-triazol-1-yl)propanamide?
(2S)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 343.43 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 94067857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).