1-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-3,3-bis(2-methylphenyl)propan-1-one

C31H45N3O — CID 24794732

IUPAC1-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-3,3-bis(2-methylphenyl)propan-1-one
SMILESCc1ccccc1C(CC(=O)N1CCC(CN2CCN(C(C)(C)C)CC2)CC1)c1ccccc1C
InChIInChI=1S/C31H45N3O/c1-24-10-6-8-12-27(24)29(28-13-9-7-11-25(28)2)22-30(35)33-16-14-26(15-17-33)23-32-18-20-34(21-19-32)31(3,4)5/h6-13,26,29H,14-23H2,1-5H3
InChIKeyKNCFLQYCAATVIN-UHFFFAOYSA-N
MW475.72 g/mol
LogP5.48
Rot. Bonds6

About 1-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-3,3-bis(2-methylphenyl)propan-1-one

1-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-3,3-bis(2-methylphenyl)propan-1-one (PubChem CID 24794732) has the molecular formula C31H45N3O and a molecular weight of 475.72 g/mol. Its IUPAC name is 1-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-3,3-bis(2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-3,3-bis(2-methylphenyl)propan-1-one
PubChem CID24794732
Molecular FormulaC31H45N3O
Molecular Weight475.72 g/mol
Exact Mass475.36
IUPAC Name1-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-3,3-bis(2-methylphenyl)propan-1-one
SMILESCc1ccccc1C(CC(=O)N1CCC(CN2CCN(C(C)(C)C)CC2)CC1)c1ccccc1C
InChIInChI=1S/C31H45N3O/c1-24-10-6-8-12-27(24)29(28-13-9-7-11-25(28)2)22-30(35)33-16-14-26(15-17-33)23-32-18-20-34(21-19-32)31(3,4)5/h6-13,26,29H,14-23H2,1-5H3
InChIKeyKNCFLQYCAATVIN-UHFFFAOYSA-N
XLogP5.48
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.72
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-3,3-bis(2-methylphenyl)propan-1-one with MolForge

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Related Compounds

(3R)-1-[4-(methoxymethyl)piperidin-1-yl]-3-(2-methylphenyl)-3-phenylpropan-1-one
CID 42245855
(3R)-1-(4-hydroxypiperidin-1-yl)-3-(2-methylphenyl)-3-phenylpropan-1-one
CID 25279572
1-[4-(methylaminomethyl)piperidin-1-yl]-3-(2-methylphenyl)butan-1-one;hydrochloride
CID 119543597
N-[1-[3-(2-methylphenyl)-3-phenylpropanoyl]piperidin-4-yl]methanesulfonamide
CID 72877580
1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 45248772
1-(4-benzylpiperidin-1-yl)-3-(8-methylimidazo[1,2-a]pyridin-3-yl)-3-(2-methylphenyl)propan-1-one
CID 4277904
[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-(2-methylphenyl)methanone
CID 110284786
2-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-N,N-dimethylacetamide
CID 118531626
3-methyl-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-phenylbutan-1-one
CID 110304853
1-(4-ethylpiperazin-1-yl)-3-(2-methylphenyl)-3-(8-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)propan-1-one
CID 42879930
3-(4-tert-butylpiperazin-1-yl)-1-(2-methylphenyl)propan-1-amine
CID 62625581
N-(2-methylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]piperidine-1-carboxamide
CID 46366138

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-3,3-bis(2-methylphenyl)propan-1-one?
The IUPAC name of 1-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-3,3-bis(2-methylphenyl)propan-1-one (CID 24794732) is 1-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-3,3-bis(2-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-3,3-bis(2-methylphenyl)propan-1-one?
The canonical SMILES for 1-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-3,3-bis(2-methylphenyl)propan-1-one is Cc1ccccc1C(CC(=O)N1CCC(CN2CCN(C(C)(C)C)CC2)CC1)c1ccccc1C.
What is the InChIKey of 1-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-3,3-bis(2-methylphenyl)propan-1-one?
The InChIKey is KNCFLQYCAATVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O/c1-24-10-6-8-12-27(24)29(28-13-9-7-11-25(28)2)22-30(35)33-16-14-26(15-17-33)23-32-18-20-34(21-19-32)31(3,4)5/h6-13,26,29H,14-23H2,1-5H3.
What are the key properties of 1-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-3,3-bis(2-methylphenyl)propan-1-one?
1-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-3,3-bis(2-methylphenyl)propan-1-one has a molecular weight of 475.72 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-3,3-bis(2-methylphenyl)propan-1-one is sourced from PubChem (CID 24794732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).