bis[2-cyclopentyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone

C35H50N4O — CID 73011693

IUPACbis[2-cyclopentyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
SMILESCN1CCN(Cc2cccc(C(=O)c3cccc(CN4CCN(C)CC4)c3C3CCCC3)c2C2CCCC2)CC1
InChIInChI=1S/C35H50N4O/c1-36-17-21-38(22-18-36)25-29-13-7-15-31(33(29)27-9-3-4-10-27)35(40)32-16-8-14-30(34(32)28-11-5-6-12-28)26-39-23-19-37(2)20-24-39/h7-8,13-16,27-28H,3-6,9-12,17-26H2,1-2H3
InChIKeyUNUDFAUVKZBYNC-UHFFFAOYSA-N
MW542.81 g/mol
LogP5.73
Rot. Bonds8

About bis[2-cyclopentyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone

bis[2-cyclopentyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone (PubChem CID 73011693) has the molecular formula C35H50N4O and a molecular weight of 542.81 g/mol. Its IUPAC name is bis[2-cyclopentyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Namebis[2-cyclopentyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
PubChem CID73011693
Molecular FormulaC35H50N4O
Molecular Weight542.81 g/mol
Exact Mass542.40
IUPAC Namebis[2-cyclopentyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
SMILESCN1CCN(Cc2cccc(C(=O)c3cccc(CN4CCN(C)CC4)c3C3CCCC3)c2C2CCCC2)CC1
InChIInChI=1S/C35H50N4O/c1-36-17-21-38(22-18-36)25-29-13-7-15-31(33(29)27-9-3-4-10-27)35(40)32-16-8-14-30(34(32)28-11-5-6-12-28)26-39-23-19-37(2)20-24-39/h7-8,13-16,27-28H,3-6,9-12,17-26H2,1-2H3
InChIKeyUNUDFAUVKZBYNC-UHFFFAOYSA-N
XLogP5.73
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.81
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

bis[2-cyclohexyl-3-(piperidin-1-ylmethyl)phenyl]methanone
CID 73011633
sodium 2-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 139934477
(4-bromophenyl)-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24725476
2-(methylamino)-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 117408476
(4-bromo-2-fluorophenyl)-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24725495
(3,4-dimethylphenyl)-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24725485
4-cyclohexyl-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 3065070
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 62889305
3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-4-carboxylic acid
CID 117171010
(E)-3-[4-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;dihydrochloride
CID 44819902
[2-(azetidin-1-ylmethyl)phenyl]-cyclohexylmethanone
CID 24725341
2,2-dimethyl-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid
CID 117469358

Frequently Asked Questions

What is the IUPAC name of bis[2-cyclopentyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
The IUPAC name of bis[2-cyclopentyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone (CID 73011693) is bis[2-cyclopentyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone.
What is the SMILES notation for bis[2-cyclopentyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
The canonical SMILES for bis[2-cyclopentyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone is CN1CCN(Cc2cccc(C(=O)c3cccc(CN4CCN(C)CC4)c3C3CCCC3)c2C2CCCC2)CC1.
What is the InChIKey of bis[2-cyclopentyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
The InChIKey is UNUDFAUVKZBYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N4O/c1-36-17-21-38(22-18-36)25-29-13-7-15-31(33(29)27-9-3-4-10-27)35(40)32-16-8-14-30(34(32)28-11-5-6-12-28)26-39-23-19-37(2)20-24-39/h7-8,13-16,27-28H,3-6,9-12,17-26H2,1-2H3.
What are the key properties of bis[2-cyclopentyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
bis[2-cyclopentyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone has a molecular weight of 542.81 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-cyclopentyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 73011693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).