4-[(3-benzhydryl-4-methylpiperazin-1-yl)methyl]-3-methoxy-N,N-dimethylaniline

C28H35N3O — CID 22674937

IUPAC4-[(3-benzhydryl-4-methylpiperazin-1-yl)methyl]-3-methoxy-N,N-dimethylaniline
SMILESCOc1cc(N(C)C)ccc1CN1CCN(C)C(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H35N3O/c1-29(2)25-16-15-24(27(19-25)32-4)20-31-18-17-30(3)26(21-31)28(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-16,19,26,28H,17-18,20-21H2,1-4H3
InChIKeyQSWVBBWIDQGRPS-UHFFFAOYSA-N
MW429.61 g/mol
LogP4.71
Rot. Bonds7

About 4-[(3-benzhydryl-4-methylpiperazin-1-yl)methyl]-3-methoxy-N,N-dimethylaniline

4-[(3-benzhydryl-4-methylpiperazin-1-yl)methyl]-3-methoxy-N,N-dimethylaniline (PubChem CID 22674937) has the molecular formula C28H35N3O and a molecular weight of 429.61 g/mol. Its IUPAC name is 4-[(3-benzhydryl-4-methylpiperazin-1-yl)methyl]-3-methoxy-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(3-benzhydryl-4-methylpiperazin-1-yl)methyl]-3-methoxy-N,N-dimethylaniline
PubChem CID22674937
Molecular FormulaC28H35N3O
Molecular Weight429.61 g/mol
Exact Mass429.28
IUPAC Name4-[(3-benzhydryl-4-methylpiperazin-1-yl)methyl]-3-methoxy-N,N-dimethylaniline
SMILESCOc1cc(N(C)C)ccc1CN1CCN(C)C(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H35N3O/c1-29(2)25-16-15-24(27(19-25)32-4)20-31-18-17-30(3)26(21-31)28(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-16,19,26,28H,17-18,20-21H2,1-4H3
InChIKeyQSWVBBWIDQGRPS-UHFFFAOYSA-N
XLogP4.71
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-benzhydryl-4-methylpiperazin-1-yl)methyl]-3-methoxy-N,N-dimethylaniline?
The IUPAC name of 4-[(3-benzhydryl-4-methylpiperazin-1-yl)methyl]-3-methoxy-N,N-dimethylaniline (CID 22674937) is 4-[(3-benzhydryl-4-methylpiperazin-1-yl)methyl]-3-methoxy-N,N-dimethylaniline.
What is the SMILES notation for 4-[(3-benzhydryl-4-methylpiperazin-1-yl)methyl]-3-methoxy-N,N-dimethylaniline?
The canonical SMILES for 4-[(3-benzhydryl-4-methylpiperazin-1-yl)methyl]-3-methoxy-N,N-dimethylaniline is COc1cc(N(C)C)ccc1CN1CCN(C)C(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 4-[(3-benzhydryl-4-methylpiperazin-1-yl)methyl]-3-methoxy-N,N-dimethylaniline?
The InChIKey is QSWVBBWIDQGRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O/c1-29(2)25-16-15-24(27(19-25)32-4)20-31-18-17-30(3)26(21-31)28(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-16,19,26,28H,17-18,20-21H2,1-4H3.
What are the key properties of 4-[(3-benzhydryl-4-methylpiperazin-1-yl)methyl]-3-methoxy-N,N-dimethylaniline?
4-[(3-benzhydryl-4-methylpiperazin-1-yl)methyl]-3-methoxy-N,N-dimethylaniline has a molecular weight of 429.61 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-benzhydryl-4-methylpiperazin-1-yl)methyl]-3-methoxy-N,N-dimethylaniline is sourced from PubChem (CID 22674937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).