[4-(benzylamino)-3-methylphenyl]-(4-phenylpiperazin-1-yl)methanone

C25H27N3O — CID 68579354

IUPAC[4-(benzylamino)-3-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1NCc1ccccc1
InChIInChI=1S/C25H27N3O/c1-20-18-22(12-13-24(20)26-19-21-8-4-2-5-9-21)25(29)28-16-14-27(15-17-28)23-10-6-3-7-11-23/h2-13,18,26H,14-17,19H2,1H3
InChIKeyKNXMHQSLDRHXCU-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.57
Rot. Bonds5

About [4-(benzylamino)-3-methylphenyl]-(4-phenylpiperazin-1-yl)methanone

[4-(benzylamino)-3-methylphenyl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 68579354) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is [4-(benzylamino)-3-methylphenyl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(benzylamino)-3-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID68579354
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name[4-(benzylamino)-3-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1NCc1ccccc1
InChIInChI=1S/C25H27N3O/c1-20-18-22(12-13-24(20)26-19-21-8-4-2-5-9-21)25(29)28-16-14-27(15-17-28)23-10-6-3-7-11-23/h2-13,18,26H,14-17,19H2,1H3
InChIKeyKNXMHQSLDRHXCU-UHFFFAOYSA-N
XLogP4.57
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-amino-3-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 18069676
[4-[(tert-butylamino)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 59768410
(3-chloro-4-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 807436
[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109255963
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
[4-(naphthalen-2-ylmethylamino)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 91187389
3-(2,4-dimethylanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 109027051
[4-(benzylamino)-3-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 26534621
[4-(benzylamino)-2-methoxyphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 68579259
azocan-1-yl-[4-(ethylamino)-3-methylphenyl]methanone
CID 63209492
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
CID 3492733

Frequently Asked Questions

What is the IUPAC name of [4-(benzylamino)-3-methylphenyl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [4-(benzylamino)-3-methylphenyl]-(4-phenylpiperazin-1-yl)methanone (CID 68579354) is [4-(benzylamino)-3-methylphenyl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(benzylamino)-3-methylphenyl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(benzylamino)-3-methylphenyl]-(4-phenylpiperazin-1-yl)methanone is Cc1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1NCc1ccccc1.
What is the InChIKey of [4-(benzylamino)-3-methylphenyl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is KNXMHQSLDRHXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O/c1-20-18-22(12-13-24(20)26-19-21-8-4-2-5-9-21)25(29)28-16-14-27(15-17-28)23-10-6-3-7-11-23/h2-13,18,26H,14-17,19H2,1H3.
What are the key properties of [4-(benzylamino)-3-methylphenyl]-(4-phenylpiperazin-1-yl)methanone?
[4-(benzylamino)-3-methylphenyl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 385.51 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzylamino)-3-methylphenyl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 68579354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).