1-[2-[(dimethylamino)methyl]phenyl]-3-[6-[3-(dimethylamino)propyl-methylamino]-2-methyl-3-phenylphenyl]prop-2-en-1-one

C31H39N3O — CID 68747330

IUPAC1-[2-[(dimethylamino)methyl]phenyl]-3-[6-[3-(dimethylamino)propyl-methylamino]-2-methyl-3-phenylphenyl]prop-2-en-1-one
SMILESCc1c(-c2ccccc2)ccc(N(C)CCCN(C)C)c1C=CC(=O)c1ccccc1CN(C)C
InChIInChI=1S/C31H39N3O/c1-24-27(25-13-8-7-9-14-25)17-19-30(34(6)22-12-21-32(2)3)28(24)18-20-31(35)29-16-11-10-15-26(29)23-33(4)5/h7-11,13-20H,12,21-23H2,1-6H3
InChIKeyJCVGEPPLMVOQBO-UHFFFAOYSA-N
MW469.67 g/mol
LogP6.01
Rot. Bonds11

About 1-[2-[(dimethylamino)methyl]phenyl]-3-[6-[3-(dimethylamino)propyl-methylamino]-2-methyl-3-phenylphenyl]prop-2-en-1-one

1-[2-[(dimethylamino)methyl]phenyl]-3-[6-[3-(dimethylamino)propyl-methylamino]-2-methyl-3-phenylphenyl]prop-2-en-1-one (PubChem CID 68747330) has the molecular formula C31H39N3O and a molecular weight of 469.67 g/mol. Its IUPAC name is 1-[2-[(dimethylamino)methyl]phenyl]-3-[6-[3-(dimethylamino)propyl-methylamino]-2-methyl-3-phenylphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[(dimethylamino)methyl]phenyl]-3-[6-[3-(dimethylamino)propyl-methylamino]-2-methyl-3-phenylphenyl]prop-2-en-1-one
PubChem CID68747330
Molecular FormulaC31H39N3O
Molecular Weight469.67 g/mol
Exact Mass469.31
IUPAC Name1-[2-[(dimethylamino)methyl]phenyl]-3-[6-[3-(dimethylamino)propyl-methylamino]-2-methyl-3-phenylphenyl]prop-2-en-1-one
SMILESCc1c(-c2ccccc2)ccc(N(C)CCCN(C)C)c1C=CC(=O)c1ccccc1CN(C)C
InChIInChI=1S/C31H39N3O/c1-24-27(25-13-8-7-9-14-25)17-19-30(34(6)22-12-21-32(2)3)28(24)18-20-31(35)29-16-11-10-15-26(29)23-33(4)5/h7-11,13-20H,12,21-23H2,1-6H3
InChIKeyJCVGEPPLMVOQBO-UHFFFAOYSA-N
XLogP6.01
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(dimethylamino)methyl]phenyl]-3-[6-[3-(dimethylamino)propyl-methylamino]-2-methyl-3-phenylphenyl]prop-2-en-1-one?
The IUPAC name of 1-[2-[(dimethylamino)methyl]phenyl]-3-[6-[3-(dimethylamino)propyl-methylamino]-2-methyl-3-phenylphenyl]prop-2-en-1-one (CID 68747330) is 1-[2-[(dimethylamino)methyl]phenyl]-3-[6-[3-(dimethylamino)propyl-methylamino]-2-methyl-3-phenylphenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[(dimethylamino)methyl]phenyl]-3-[6-[3-(dimethylamino)propyl-methylamino]-2-methyl-3-phenylphenyl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[(dimethylamino)methyl]phenyl]-3-[6-[3-(dimethylamino)propyl-methylamino]-2-methyl-3-phenylphenyl]prop-2-en-1-one is Cc1c(-c2ccccc2)ccc(N(C)CCCN(C)C)c1C=CC(=O)c1ccccc1CN(C)C.
What is the InChIKey of 1-[2-[(dimethylamino)methyl]phenyl]-3-[6-[3-(dimethylamino)propyl-methylamino]-2-methyl-3-phenylphenyl]prop-2-en-1-one?
The InChIKey is JCVGEPPLMVOQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O/c1-24-27(25-13-8-7-9-14-25)17-19-30(34(6)22-12-21-32(2)3)28(24)18-20-31(35)29-16-11-10-15-26(29)23-33(4)5/h7-11,13-20H,12,21-23H2,1-6H3.
What are the key properties of 1-[2-[(dimethylamino)methyl]phenyl]-3-[6-[3-(dimethylamino)propyl-methylamino]-2-methyl-3-phenylphenyl]prop-2-en-1-one?
1-[2-[(dimethylamino)methyl]phenyl]-3-[6-[3-(dimethylamino)propyl-methylamino]-2-methyl-3-phenylphenyl]prop-2-en-1-one has a molecular weight of 469.67 g/mol, XLogP of 6.01, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(dimethylamino)methyl]phenyl]-3-[6-[3-(dimethylamino)propyl-methylamino]-2-methyl-3-phenylphenyl]prop-2-en-1-one is sourced from PubChem (CID 68747330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).