(2S)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride

C18H28ClN3O — CID 122081520

IUPAC(2S)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CCN(CCc2ccccc2)C1)[C@@H]1CCCN1
InChIInChI=1S/C18H27N3O.ClH/c22-18(17-7-4-10-19-17)20-13-16-9-12-21(14-16)11-8-15-5-2-1-3-6-15;/h1-3,5-6,16-17,19H,4,7-14H2,(H,20,22);1H/t16?,17-;/m0./s1
InChIKeyGXWYLOYNTGHYEZ-KRNWZFANSA-N
MW337.89 g/mol
LogP1.84
Rot. Bonds6

About (2S)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride

(2S)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 122081520) has the molecular formula C18H28ClN3O and a molecular weight of 337.89 g/mol. Its IUPAC name is (2S)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID122081520
Molecular FormulaC18H28ClN3O
Molecular Weight337.89 g/mol
Exact Mass337.19
IUPAC Name(2S)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CCN(CCc2ccccc2)C1)[C@@H]1CCCN1
InChIInChI=1S/C18H27N3O.ClH/c22-18(17-7-4-10-19-17)20-13-16-9-12-21(14-16)11-8-15-5-2-1-3-6-15;/h1-3,5-6,16-17,19H,4,7-14H2,(H,20,22);1H/t16?,17-;/m0./s1
InChIKeyGXWYLOYNTGHYEZ-KRNWZFANSA-N
XLogP1.84
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.89
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-oxo-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 136523505
N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]morpholine-2-carboxamide;dihydrochloride
CID 119866991
3-amino-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119866949
(2S)-N-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 119880550
2-(methylamino)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]acetamide
CID 120704332
(2S)-N-[(1-ethylpyrrolidin-3-yl)methyl]piperidine-2-carboxamide
CID 113267408
N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 119879602
4-amino-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pentanamide;dihydrochloride
CID 120565089
(2S)-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 14234527
N-benzylpiperidine-2-carboxamide;hydrochloride
CID 53410820
1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-prop-2-enylurea
CID 95570926
1-[[(2S)-oxolan-2-yl]methyl]-3-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 95320670

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 122081520) is (2S)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride is Cl.O=C(NCC1CCN(CCc2ccccc2)C1)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is GXWYLOYNTGHYEZ-KRNWZFANSA-N. The full InChI is InChI=1S/C18H27N3O.ClH/c22-18(17-7-4-10-19-17)20-13-16-9-12-21(14-16)11-8-15-5-2-1-3-6-15;/h1-3,5-6,16-17,19H,4,7-14H2,(H,20,22);1H/t16?,17-;/m0./s1.
What are the key properties of (2S)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
(2S)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 337.89 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 122081520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).