(4-benzhydrylpiperazin-1-yl)-[3-(dimethylamino)-5-methylphenyl]methanone

C27H31N3O — CID 166114755

IUPAC(4-benzhydrylpiperazin-1-yl)-[3-(dimethylamino)-5-methylphenyl]methanone
SMILESCc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(N(C)C)c1
InChIInChI=1S/C27H31N3O/c1-21-18-24(20-25(19-21)28(2)3)27(31)30-16-14-29(15-17-30)26(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,18-20,26H,14-17H2,1-3H3
InChIKeyBOUCTYYRLLBUNV-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.61
Rot. Bonds5

About (4-benzhydrylpiperazin-1-yl)-[3-(dimethylamino)-5-methylphenyl]methanone

(4-benzhydrylpiperazin-1-yl)-[3-(dimethylamino)-5-methylphenyl]methanone (PubChem CID 166114755) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[3-(dimethylamino)-5-methylphenyl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[3-(dimethylamino)-5-methylphenyl]methanone
PubChem CID166114755
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[3-(dimethylamino)-5-methylphenyl]methanone
SMILESCc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(N(C)C)c1
InChIInChI=1S/C27H31N3O/c1-21-18-24(20-25(19-21)28(2)3)27(31)30-16-14-29(15-17-30)26(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,18-20,26H,14-17H2,1-3H3
InChIKeyBOUCTYYRLLBUNV-UHFFFAOYSA-N
XLogP4.61
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92767649
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92769109
(4-benzhydrylpiperazin-1-yl)-(3,5-difluorophenyl)methanone
CID 9337064
(3-fluorophenyl)-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 46100477
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 92767617
(4-benzhydrylpiperazin-1-yl)-naphthalen-2-ylmethanone
CID 1343328
methyl 4-[4-[(4-methylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzoate
CID 46100480
(4-benzhydrylpiperazin-1-yl)-[3-(2-phenylethynyl)phenyl]methanone
CID 2872605
[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 46100556
2-[4-(dimethylamino)phenyl]-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110350242
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
4-(4-benzhydrylpiperazine-1-carbonyl)-N-hydroxybenzamide
CID 10158784

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[3-(dimethylamino)-5-methylphenyl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[3-(dimethylamino)-5-methylphenyl]methanone (CID 166114755) is (4-benzhydrylpiperazin-1-yl)-[3-(dimethylamino)-5-methylphenyl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[3-(dimethylamino)-5-methylphenyl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[3-(dimethylamino)-5-methylphenyl]methanone is Cc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(N(C)C)c1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[3-(dimethylamino)-5-methylphenyl]methanone?
The InChIKey is BOUCTYYRLLBUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O/c1-21-18-24(20-25(19-21)28(2)3)27(31)30-16-14-29(15-17-30)26(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,18-20,26H,14-17H2,1-3H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[3-(dimethylamino)-5-methylphenyl]methanone?
(4-benzhydrylpiperazin-1-yl)-[3-(dimethylamino)-5-methylphenyl]methanone has a molecular weight of 413.57 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[3-(dimethylamino)-5-methylphenyl]methanone is sourced from PubChem (CID 166114755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).