(3S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine

C21H29N3 — CID 95715894

IUPAC(3S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine
SMILESCc1ccccc1CC[C@H]1CCCN(Cc2cncn2C2CC2)C1
InChIInChI=1S/C21H29N3/c1-17-5-2-3-7-19(17)9-8-18-6-4-12-23(14-18)15-21-13-22-16-24(21)20-10-11-20/h2-3,5,7,13,16,18,20H,4,6,8-12,14-15H2,1H3/t18-/m1/s1
InChIKeyWEKDQPOPAQZWLO-GOSISDBHSA-N
MW323.48 g/mol
LogP4.37
Rot. Bonds6

About (3S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine

(3S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine (PubChem CID 95715894) has the molecular formula C21H29N3 and a molecular weight of 323.48 g/mol. Its IUPAC name is (3S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine.

Molecular Properties

Compound Name(3S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine
PubChem CID95715894
Molecular FormulaC21H29N3
Molecular Weight323.48 g/mol
Exact Mass323.24
IUPAC Name(3S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine
SMILESCc1ccccc1CC[C@H]1CCCN(Cc2cncn2C2CC2)C1
InChIInChI=1S/C21H29N3/c1-17-5-2-3-7-19(17)9-8-18-6-4-12-23(14-18)15-21-13-22-16-24(21)20-10-11-20/h2-3,5,7,13,16,18,20H,4,6,8-12,14-15H2,1H3/t18-/m1/s1
InChIKeyWEKDQPOPAQZWLO-GOSISDBHSA-N
XLogP4.37
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(1H-imidazol-2-ylmethyl)-3-[2-(2-methylphenyl)ethyl]piperidine
CID 42529056
(3S)-1-[(3-cyclopropylimidazol-4-yl)methyl]pyrrolidin-3-amine
CID 115302453
5-methoxy-2-[[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyran-4-one
CID 56899648
2-[1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]ethanamine
CID 66119014
1-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 25386216
[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 42361597
2-[1-[(3-cyclopropylimidazol-4-yl)methyl]pyrrolidin-3-yl]acetic acid
CID 66141891
N-[[1-[(2-methylphenyl)methyl]piperidin-3-yl]methyl]ethanamine
CID 54793885
3-[2-(4-fluorophenyl)ethyl]-1-[[3-(2-methylpropyl)imidazol-4-yl]methyl]piperidine
CID 56906309
2-cyclopropyl-1-[(3R)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]ethanone
CID 26390637
[(3R)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 26407024
1-[3-(1-benzylpiperidin-3-yl)imidazol-4-yl]-N-methylmethanamine
CID 66149343

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine?
The IUPAC name of (3S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine (CID 95715894) is (3S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine.
What is the SMILES notation for (3S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine?
The canonical SMILES for (3S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine is Cc1ccccc1CC[C@H]1CCCN(Cc2cncn2C2CC2)C1.
What is the InChIKey of (3S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine?
The InChIKey is WEKDQPOPAQZWLO-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29N3/c1-17-5-2-3-7-19(17)9-8-18-6-4-12-23(14-18)15-21-13-22-16-24(21)20-10-11-20/h2-3,5,7,13,16,18,20H,4,6,8-12,14-15H2,1H3/t18-/m1/s1.
What are the key properties of (3S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine?
(3S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine has a molecular weight of 323.48 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3-cyclopropylimidazol-4-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine is sourced from PubChem (CID 95715894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).