[4-(1H-imidazol-2-yl)piperidin-1-yl]-[4-(piperidin-3-ylmethyl)phenyl]methanone;dihydrochloride

C21H30Cl2N4O — CID 154893197

IUPAC[4-(1H-imidazol-2-yl)piperidin-1-yl]-[4-(piperidin-3-ylmethyl)phenyl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1ccc(CC2CCCNC2)cc1)N1CCC(c2ncc[nH]2)CC1
InChIInChI=1S/C21H28N4O.2ClH/c26-21(25-12-7-18(8-13-25)20-23-10-11-24-20)19-5-3-16(4-6-19)14-17-2-1-9-22-15-17;;/h3-6,10-11,17-18,22H,1-2,7-9,12-15H2,(H,23,24);2*1H
InChIKeyNRNSOLLGRTUKRL-UHFFFAOYSA-N
MW425.40 g/mol
LogP3.82
Rot. Bonds4

About [4-(1H-imidazol-2-yl)piperidin-1-yl]-[4-(piperidin-3-ylmethyl)phenyl]methanone;dihydrochloride

[4-(1H-imidazol-2-yl)piperidin-1-yl]-[4-(piperidin-3-ylmethyl)phenyl]methanone;dihydrochloride (PubChem CID 154893197) has the molecular formula C21H30Cl2N4O and a molecular weight of 425.40 g/mol. Its IUPAC name is [4-(1H-imidazol-2-yl)piperidin-1-yl]-[4-(piperidin-3-ylmethyl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(1H-imidazol-2-yl)piperidin-1-yl]-[4-(piperidin-3-ylmethyl)phenyl]methanone;dihydrochloride
PubChem CID154893197
Molecular FormulaC21H30Cl2N4O
Molecular Weight425.40 g/mol
Exact Mass424.18
IUPAC Name[4-(1H-imidazol-2-yl)piperidin-1-yl]-[4-(piperidin-3-ylmethyl)phenyl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1ccc(CC2CCCNC2)cc1)N1CCC(c2ncc[nH]2)CC1
InChIInChI=1S/C21H28N4O.2ClH/c26-21(25-12-7-18(8-13-25)20-23-10-11-24-20)19-5-3-16(4-6-19)14-17-2-1-9-22-15-17;;/h3-6,10-11,17-18,22H,1-2,7-9,12-15H2,(H,23,24);2*1H
InChIKeyNRNSOLLGRTUKRL-UHFFFAOYSA-N
XLogP3.82
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methyl-1,4-diazepan-1-yl)-[4-(piperidin-3-ylmethyl)phenyl]methanone
CID 56887195
[4-(1H-imidazol-2-yl)piperidin-1-yl]-(3-pyrrolidin-3-ylphenyl)methanone
CID 70720892
[4-(1H-imidazol-2-yl)piperidin-1-yl]-[3-[(3R)-pyrrolidin-3-yl]phenyl]methanone
CID 95861977
[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-[4-[[(3S)-piperidin-3-yl]methyl]phenyl]methanone
CID 95711804
1-cyclopentyl-4-[4-[[(3R)-piperidin-3-yl]methyl]benzoyl]piperazin-2-one
CID 95722482
(2,2-diethylmorpholin-4-yl)-[4-[[(3S)-piperidin-3-yl]methyl]phenyl]methanone
CID 95722792
4-[[[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122019610
[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[4-(pyrrolidin-3-ylmethyl)phenyl]methanone
CID 166618006
(3-bromophenyl)-[4-(1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 110725789
N-[2-(1H-imidazol-2-yl)ethyl]-4-(pyrrolidin-3-ylmethyl)benzamide;dihydrochloride
CID 171325623
[3-(1H-imidazol-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 110471318
[4-(1H-imidazol-2-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone
CID 74242488

Frequently Asked Questions

What is the IUPAC name of [4-(1H-imidazol-2-yl)piperidin-1-yl]-[4-(piperidin-3-ylmethyl)phenyl]methanone;dihydrochloride?
The IUPAC name of [4-(1H-imidazol-2-yl)piperidin-1-yl]-[4-(piperidin-3-ylmethyl)phenyl]methanone;dihydrochloride (CID 154893197) is [4-(1H-imidazol-2-yl)piperidin-1-yl]-[4-(piperidin-3-ylmethyl)phenyl]methanone;dihydrochloride.
What is the SMILES notation for [4-(1H-imidazol-2-yl)piperidin-1-yl]-[4-(piperidin-3-ylmethyl)phenyl]methanone;dihydrochloride?
The canonical SMILES for [4-(1H-imidazol-2-yl)piperidin-1-yl]-[4-(piperidin-3-ylmethyl)phenyl]methanone;dihydrochloride is Cl.Cl.O=C(c1ccc(CC2CCCNC2)cc1)N1CCC(c2ncc[nH]2)CC1.
What is the InChIKey of [4-(1H-imidazol-2-yl)piperidin-1-yl]-[4-(piperidin-3-ylmethyl)phenyl]methanone;dihydrochloride?
The InChIKey is NRNSOLLGRTUKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.2ClH/c26-21(25-12-7-18(8-13-25)20-23-10-11-24-20)19-5-3-16(4-6-19)14-17-2-1-9-22-15-17;;/h3-6,10-11,17-18,22H,1-2,7-9,12-15H2,(H,23,24);2*1H.
What are the key properties of [4-(1H-imidazol-2-yl)piperidin-1-yl]-[4-(piperidin-3-ylmethyl)phenyl]methanone;dihydrochloride?
[4-(1H-imidazol-2-yl)piperidin-1-yl]-[4-(piperidin-3-ylmethyl)phenyl]methanone;dihydrochloride has a molecular weight of 425.40 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-imidazol-2-yl)piperidin-1-yl]-[4-(piperidin-3-ylmethyl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 154893197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).