(4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone

C27H41N3O3 — CID 10072727

IUPAC(4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone
SMILESCC1CCC(C(=O)N2CCN(C(=O)c3ccc(OCCCN4CCCCC4)cc3)CC2)CC1
InChIInChI=1S/C27H41N3O3/c1-22-6-8-23(9-7-22)26(31)29-17-19-30(20-18-29)27(32)24-10-12-25(13-11-24)33-21-5-16-28-14-3-2-4-15-28/h10-13,22-23H,2-9,14-21H2,1H3
InChIKeyMXXUKAWNZLAMMQ-UHFFFAOYSA-N
MW455.64 g/mol
LogP4.05
Rot. Bonds7

About (4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone

(4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone (PubChem CID 10072727) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is (4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone
PubChem CID10072727
Molecular FormulaC27H41N3O3
Molecular Weight455.64 g/mol
Exact Mass455.31
IUPAC Name(4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone
SMILESCC1CCC(C(=O)N2CCN(C(=O)c3ccc(OCCCN4CCCCC4)cc3)CC2)CC1
InChIInChI=1S/C27H41N3O3/c1-22-6-8-23(9-7-22)26(31)29-17-19-30(20-18-29)27(32)24-10-12-25(13-11-24)33-21-5-16-28-14-3-2-4-15-28/h10-13,22-23H,2-9,14-21H2,1H3
InChIKeyMXXUKAWNZLAMMQ-UHFFFAOYSA-N
XLogP4.05
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 110809316
cyclopentyl-[4-(4-propoxybenzoyl)piperazin-1-yl]methanone
CID 110801609
[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine
CID 142171815
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone
CID 69067342
[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10389448
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10342375
[4-(3-piperidin-1-ylpropoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640597
azepan-1-yl-[1-[4-(3-methylbutoxy)benzoyl]piperidin-4-yl]methanone
CID 134029878
[4-(3-piperidin-1-ylpropoxy)phenyl]-[4-(quinoxaline-2-carbonyl)piperazin-1-yl]methanone
CID 10005692
1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one
CID 59840170
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-propoxyphenyl)methanone
CID 17013777
morpholin-4-yl-[1-(4-pentoxybenzoyl)piperidin-4-yl]methanone
CID 112767205

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone?
The IUPAC name of (4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone (CID 10072727) is (4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone is CC1CCC(C(=O)N2CCN(C(=O)c3ccc(OCCCN4CCCCC4)cc3)CC2)CC1.
What is the InChIKey of (4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone?
The InChIKey is MXXUKAWNZLAMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O3/c1-22-6-8-23(9-7-22)26(31)29-17-19-30(20-18-29)27(32)24-10-12-25(13-11-24)33-21-5-16-28-14-3-2-4-15-28/h10-13,22-23H,2-9,14-21H2,1H3.
What are the key properties of (4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone?
(4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone has a molecular weight of 455.64 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone is sourced from PubChem (CID 10072727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).