(4-propan-2-yl-1,4-diazepan-1-yl)-[1-(3-propan-2-yloxyphenyl)piperidin-4-yl]methanone;hydrochloride

C23H38ClN3O2 — CID 91800711

IUPAC(4-propan-2-yl-1,4-diazepan-1-yl)-[1-(3-propan-2-yloxyphenyl)piperidin-4-yl]methanone;hydrochloride
SMILESCC(C)Oc1cccc(N2CCC(C(=O)N3CCCN(C(C)C)CC3)CC2)c1.Cl
InChIInChI=1S/C23H37N3O2.ClH/c1-18(2)24-11-6-12-26(16-15-24)23(27)20-9-13-25(14-10-20)21-7-5-8-22(17-21)28-19(3)4;/h5,7-8,17-20H,6,9-16H2,1-4H3;1H
InChIKeyOFRINUMFZCUUPW-UHFFFAOYSA-N
MW424.03 g/mol
LogP4.05
Rot. Bonds5

About (4-propan-2-yl-1,4-diazepan-1-yl)-[1-(3-propan-2-yloxyphenyl)piperidin-4-yl]methanone;hydrochloride

(4-propan-2-yl-1,4-diazepan-1-yl)-[1-(3-propan-2-yloxyphenyl)piperidin-4-yl]methanone;hydrochloride (PubChem CID 91800711) has the molecular formula C23H38ClN3O2 and a molecular weight of 424.03 g/mol. Its IUPAC name is (4-propan-2-yl-1,4-diazepan-1-yl)-[1-(3-propan-2-yloxyphenyl)piperidin-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-propan-2-yl-1,4-diazepan-1-yl)-[1-(3-propan-2-yloxyphenyl)piperidin-4-yl]methanone;hydrochloride
PubChem CID91800711
Molecular FormulaC23H38ClN3O2
Molecular Weight424.03 g/mol
Exact Mass423.27
IUPAC Name(4-propan-2-yl-1,4-diazepan-1-yl)-[1-(3-propan-2-yloxyphenyl)piperidin-4-yl]methanone;hydrochloride
SMILESCC(C)Oc1cccc(N2CCC(C(=O)N3CCCN(C(C)C)CC3)CC2)c1.Cl
InChIInChI=1S/C23H37N3O2.ClH/c1-18(2)24-11-6-12-26(16-15-24)23(27)20-9-13-25(14-10-20)21-7-5-8-22(17-21)28-19(3)4;/h5,7-8,17-20H,6,9-16H2,1-4H3;1H
InChIKeyOFRINUMFZCUUPW-UHFFFAOYSA-N
XLogP4.05
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.03
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-chloro-4-fluorophenyl)piperidin-4-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 11257536
3-[4-(1-propan-2-ylpiperidine-4-carbonyl)piperazin-1-yl]benzoic acid
CID 72851474
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone
CID 72839491
[(3S)-1-phenylpyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;propan-2-one
CID 143211663
[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidin-4-yl]methanone
CID 50771965
[1-(3-methoxyphenyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 11573068
azetidin-1-yl-[(4R)-1-propan-2-ylazepan-4-yl]methanone
CID 121368635
4-fluoro-3-[4-(4-propan-2-yl-1,4-diazepane-1-carbonyl)piperidin-1-yl]benzonitrile
CID 11440197
N-(1-aminoethylidene)-3-[(3S)-3-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzamide
CID 143211671
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-propan-2-ylcyclohexane-1-carboxamide
CID 109144515
1-[3-(azetidin-1-yl)phenyl]-4-propan-2-ylpiperazine
CID 170687978
[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-cyclobutylmethanone
CID 113005178

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-yl-1,4-diazepan-1-yl)-[1-(3-propan-2-yloxyphenyl)piperidin-4-yl]methanone;hydrochloride?
The IUPAC name of (4-propan-2-yl-1,4-diazepan-1-yl)-[1-(3-propan-2-yloxyphenyl)piperidin-4-yl]methanone;hydrochloride (CID 91800711) is (4-propan-2-yl-1,4-diazepan-1-yl)-[1-(3-propan-2-yloxyphenyl)piperidin-4-yl]methanone;hydrochloride.
What is the SMILES notation for (4-propan-2-yl-1,4-diazepan-1-yl)-[1-(3-propan-2-yloxyphenyl)piperidin-4-yl]methanone;hydrochloride?
The canonical SMILES for (4-propan-2-yl-1,4-diazepan-1-yl)-[1-(3-propan-2-yloxyphenyl)piperidin-4-yl]methanone;hydrochloride is CC(C)Oc1cccc(N2CCC(C(=O)N3CCCN(C(C)C)CC3)CC2)c1.Cl.
What is the InChIKey of (4-propan-2-yl-1,4-diazepan-1-yl)-[1-(3-propan-2-yloxyphenyl)piperidin-4-yl]methanone;hydrochloride?
The InChIKey is OFRINUMFZCUUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O2.ClH/c1-18(2)24-11-6-12-26(16-15-24)23(27)20-9-13-25(14-10-20)21-7-5-8-22(17-21)28-19(3)4;/h5,7-8,17-20H,6,9-16H2,1-4H3;1H.
What are the key properties of (4-propan-2-yl-1,4-diazepan-1-yl)-[1-(3-propan-2-yloxyphenyl)piperidin-4-yl]methanone;hydrochloride?
(4-propan-2-yl-1,4-diazepan-1-yl)-[1-(3-propan-2-yloxyphenyl)piperidin-4-yl]methanone;hydrochloride has a molecular weight of 424.03 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-yl-1,4-diazepan-1-yl)-[1-(3-propan-2-yloxyphenyl)piperidin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 91800711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).