(2S)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride

C18H29Cl2N3O — CID 119836228

IUPAC(2S)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCc1ccc(CN2CCCCC2)cc1)[C@@H]1CCCN1
InChIInChI=1S/C18H27N3O.2ClH/c22-18(17-5-4-10-19-17)20-13-15-6-8-16(9-7-15)14-21-11-2-1-3-12-21;;/h6-9,17,19H,1-5,10-14H2,(H,20,22);2*1H/t17-;;/m0../s1
InChIKeyLHPUXIHUEYOQNL-RMRYJAPISA-N
MW374.36 g/mol
LogP2.88
Rot. Bonds5

About (2S)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride

(2S)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 119836228) has the molecular formula C18H29Cl2N3O and a molecular weight of 374.36 g/mol. Its IUPAC name is (2S)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
PubChem CID119836228
Molecular FormulaC18H29Cl2N3O
Molecular Weight374.36 g/mol
Exact Mass373.17
IUPAC Name(2S)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCc1ccc(CN2CCCCC2)cc1)[C@@H]1CCCN1
InChIInChI=1S/C18H27N3O.2ClH/c22-18(17-5-4-10-19-17)20-13-15-6-8-16(9-7-15)14-21-11-2-1-3-12-21;;/h6-9,17,19H,1-5,10-14H2,(H,20,22);2*1H/t17-;;/m0../s1
InChIKeyLHPUXIHUEYOQNL-RMRYJAPISA-N
XLogP2.88
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(azepan-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 119867361
(2R)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-2-carboxamide;dihydrochloride
CID 119834947
N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-2-carboxamide
CID 119834969
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 119836618
4-[(pyrrolidine-2-carbonylamino)methyl]benzoic acid
CID 61156861
N-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 82128917
(2S,4S)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpiperidine-4-carboxamide
CID 120634706
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119836209
N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]piperidine-2-carboxamide;hydrochloride
CID 119303149
N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119302796
(2S)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119275122
(2S)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 100647209

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride?
The IUPAC name of (2S)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride (CID 119836228) is (2S)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride is Cl.Cl.O=C(NCc1ccc(CN2CCCCC2)cc1)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride?
The InChIKey is LHPUXIHUEYOQNL-RMRYJAPISA-N. The full InChI is InChI=1S/C18H27N3O.2ClH/c22-18(17-5-4-10-19-17)20-13-15-6-8-16(9-7-15)14-21-11-2-1-3-12-21;;/h6-9,17,19H,1-5,10-14H2,(H,20,22);2*1H/t17-;;/m0../s1.
What are the key properties of (2S)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride?
(2S)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 374.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 119836228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).