(2S)-N-[(3-ethylimidazol-4-yl)methyl]-1-piperidin-4-ylpyrrolidine-2-carboxamide;dihydrochloride

C16H29Cl2N5O — CID 154911197

IUPAC(2S)-N-[(3-ethylimidazol-4-yl)methyl]-1-piperidin-4-ylpyrrolidine-2-carboxamide;dihydrochloride
SMILESCCn1cncc1CNC(=O)[C@@H]1CCCN1C1CCNCC1.Cl.Cl
InChIInChI=1S/C16H27N5O.2ClH/c1-2-20-12-18-10-14(20)11-19-16(22)15-4-3-9-21(15)13-5-7-17-8-6-13;;/h10,12-13,15,17H,2-9,11H2,1H3,(H,19,22);2*1H/t15-;;/m0../s1
InChIKeyUIMFAPLPCNKMOT-CKUXDGONSA-N
MW378.35 g/mol
LogP1.58
Rot. Bonds5

About (2S)-N-[(3-ethylimidazol-4-yl)methyl]-1-piperidin-4-ylpyrrolidine-2-carboxamide;dihydrochloride

(2S)-N-[(3-ethylimidazol-4-yl)methyl]-1-piperidin-4-ylpyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 154911197) has the molecular formula C16H29Cl2N5O and a molecular weight of 378.35 g/mol. Its IUPAC name is (2S)-N-[(3-ethylimidazol-4-yl)methyl]-1-piperidin-4-ylpyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-N-[(3-ethylimidazol-4-yl)methyl]-1-piperidin-4-ylpyrrolidine-2-carboxamide;dihydrochloride
PubChem CID154911197
Molecular FormulaC16H29Cl2N5O
Molecular Weight378.35 g/mol
Exact Mass377.17
IUPAC Name(2S)-N-[(3-ethylimidazol-4-yl)methyl]-1-piperidin-4-ylpyrrolidine-2-carboxamide;dihydrochloride
SMILESCCn1cncc1CNC(=O)[C@@H]1CCCN1C1CCNCC1.Cl.Cl
InChIInChI=1S/C16H27N5O.2ClH/c1-2-20-12-18-10-14(20)11-19-16(22)15-4-3-9-21(15)13-5-7-17-8-6-13;;/h10,12-13,15,17H,2-9,11H2,1H3,(H,19,22);2*1H/t15-;;/m0../s1
InChIKeyUIMFAPLPCNKMOT-CKUXDGONSA-N
XLogP1.58
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,2-difluoro-3-hydroxypropyl)-1-piperidin-4-ylpyrrolidine-2-carboxamide
CID 106176774
2-[(1-piperidin-4-ylpyrrolidine-2-carbonyl)amino]acetic acid
CID 61158377
N-(3-hydroxy-2,2-dimethylpropyl)-1-piperidin-4-ylpyrrolidine-2-carboxamide
CID 115360278
(3S)-N-[(3-ethylimidazol-4-yl)methyl]-3-hydroxypiperidine-1-carboxamide
CID 125445470
(2S)-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide
CID 93446902
N-(2-ethoxyethyl)-1-piperidin-4-ylpyrrolidine-2-carboxamide
CID 54906386
N-[(2-methylcyclopentyl)methyl]-1-piperidin-4-ylpyrrolidine-2-carboxamide
CID 107418457
1-piperidin-4-yl-N-(2-pyrazol-1-ylethyl)pyrrolidine-2-carboxamide
CID 61460772
N-[(3-ethylimidazol-4-yl)methyl]azocane-1-carboxamide
CID 122569446
1-piperidin-4-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide
CID 61020009
(2S)-N-(1-benzothiophen-2-ylmethyl)-1-piperidin-4-ylpyrrolidine-2-carboxamide
CID 118795564
N-(5-hydroxypentyl)-1-piperidin-4-ylpyrrolidine-2-carboxamide
CID 107317753

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-ethylimidazol-4-yl)methyl]-1-piperidin-4-ylpyrrolidine-2-carboxamide;dihydrochloride?
The IUPAC name of (2S)-N-[(3-ethylimidazol-4-yl)methyl]-1-piperidin-4-ylpyrrolidine-2-carboxamide;dihydrochloride (CID 154911197) is (2S)-N-[(3-ethylimidazol-4-yl)methyl]-1-piperidin-4-ylpyrrolidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S)-N-[(3-ethylimidazol-4-yl)methyl]-1-piperidin-4-ylpyrrolidine-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S)-N-[(3-ethylimidazol-4-yl)methyl]-1-piperidin-4-ylpyrrolidine-2-carboxamide;dihydrochloride is CCn1cncc1CNC(=O)[C@@H]1CCCN1C1CCNCC1.Cl.Cl.
What is the InChIKey of (2S)-N-[(3-ethylimidazol-4-yl)methyl]-1-piperidin-4-ylpyrrolidine-2-carboxamide;dihydrochloride?
The InChIKey is UIMFAPLPCNKMOT-CKUXDGONSA-N. The full InChI is InChI=1S/C16H27N5O.2ClH/c1-2-20-12-18-10-14(20)11-19-16(22)15-4-3-9-21(15)13-5-7-17-8-6-13;;/h10,12-13,15,17H,2-9,11H2,1H3,(H,19,22);2*1H/t15-;;/m0../s1.
What are the key properties of (2S)-N-[(3-ethylimidazol-4-yl)methyl]-1-piperidin-4-ylpyrrolidine-2-carboxamide;dihydrochloride?
(2S)-N-[(3-ethylimidazol-4-yl)methyl]-1-piperidin-4-ylpyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 378.35 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-ethylimidazol-4-yl)methyl]-1-piperidin-4-ylpyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 154911197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).