4-[benzyl(methyl)amino]-1-[4-[4-[benzyl(methyl)amino]butanoyl]phenyl]butan-1-one;dihydrochloride

C30H38Cl2N2O2 — CID 52997459

IUPAC4-[benzyl(methyl)amino]-1-[4-[4-[benzyl(methyl)amino]butanoyl]phenyl]butan-1-one;dihydrochloride
SMILESCN(CCCC(=O)c1ccc(C(=O)CCCN(C)Cc2ccccc2)cc1)Cc1ccccc1.Cl.Cl
InChIInChI=1S/C30H36N2O2.2ClH/c1-31(23-25-11-5-3-6-12-25)21-9-15-29(33)27-17-19-28(20-18-27)30(34)16-10-22-32(2)24-26-13-7-4-8-14-26;;/h3-8,11-14,17-20H,9-10,15-16,21-24H2,1-2H3;2*1H
InChIKeyMOSVUIQYRSZJHS-UHFFFAOYSA-N
MW529.55 g/mol
LogP6.72
Rot. Bonds14

About 4-[benzyl(methyl)amino]-1-[4-[4-[benzyl(methyl)amino]butanoyl]phenyl]butan-1-one;dihydrochloride

4-[benzyl(methyl)amino]-1-[4-[4-[benzyl(methyl)amino]butanoyl]phenyl]butan-1-one;dihydrochloride (PubChem CID 52997459) has the molecular formula C30H38Cl2N2O2 and a molecular weight of 529.55 g/mol. Its IUPAC name is 4-[benzyl(methyl)amino]-1-[4-[4-[benzyl(methyl)amino]butanoyl]phenyl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-[benzyl(methyl)amino]-1-[4-[4-[benzyl(methyl)amino]butanoyl]phenyl]butan-1-one;dihydrochloride
PubChem CID52997459
Molecular FormulaC30H38Cl2N2O2
Molecular Weight529.55 g/mol
Exact Mass528.23
IUPAC Name4-[benzyl(methyl)amino]-1-[4-[4-[benzyl(methyl)amino]butanoyl]phenyl]butan-1-one;dihydrochloride
SMILESCN(CCCC(=O)c1ccc(C(=O)CCCN(C)Cc2ccccc2)cc1)Cc1ccccc1.Cl.Cl
InChIInChI=1S/C30H36N2O2.2ClH/c1-31(23-25-11-5-3-6-12-25)21-9-15-29(33)27-17-19-28(20-18-27)30(34)16-10-22-32(2)24-26-13-7-4-8-14-26;;/h3-8,11-14,17-20H,9-10,15-16,21-24H2,1-2H3;2*1H
InChIKeyMOSVUIQYRSZJHS-UHFFFAOYSA-N
XLogP6.72
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-4-[methyl(2-phenylethyl)amino]butan-1-one
CID 129323215
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl-methylamino]propan-1-one
CID 60649629
5-[benzyl(methyl)amino]pentanoic acid
CID 28972352
1-(4-fluorophenyl)-4-[methyl(pyridin-3-ylmethyl)amino]butan-1-one
CID 60692668
N,N-diethyl-2-[methyl-(4-oxo-4-phenylbutyl)amino]acetamide
CID 60695015
4-[(2-fluorophenyl)methyl-methylamino]-1-phenylbutan-1-one
CID 60692532
3-(dibenzylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride
CID 3064601
4-[methyl(3-methylsulfanylpropyl)amino]-1-phenylbutan-1-one
CID 114237475
4-(dimethylamino)-1-[4-[4-(dimethylamino)butanoyl]phenyl]butan-1-one
CID 15284079
4-[methyl(pyridin-2-ylmethyl)amino]-1-phenylbutan-1-one
CID 62050830
4-[furan-2-ylmethyl(methyl)amino]-1-phenylbutan-1-one
CID 60695002
2-[4-[benzyl(methyl)amino]butanoylamino]acetic acid
CID 82042587

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methyl)amino]-1-[4-[4-[benzyl(methyl)amino]butanoyl]phenyl]butan-1-one;dihydrochloride?
The IUPAC name of 4-[benzyl(methyl)amino]-1-[4-[4-[benzyl(methyl)amino]butanoyl]phenyl]butan-1-one;dihydrochloride (CID 52997459) is 4-[benzyl(methyl)amino]-1-[4-[4-[benzyl(methyl)amino]butanoyl]phenyl]butan-1-one;dihydrochloride.
What is the SMILES notation for 4-[benzyl(methyl)amino]-1-[4-[4-[benzyl(methyl)amino]butanoyl]phenyl]butan-1-one;dihydrochloride?
The canonical SMILES for 4-[benzyl(methyl)amino]-1-[4-[4-[benzyl(methyl)amino]butanoyl]phenyl]butan-1-one;dihydrochloride is CN(CCCC(=O)c1ccc(C(=O)CCCN(C)Cc2ccccc2)cc1)Cc1ccccc1.Cl.Cl.
What is the InChIKey of 4-[benzyl(methyl)amino]-1-[4-[4-[benzyl(methyl)amino]butanoyl]phenyl]butan-1-one;dihydrochloride?
The InChIKey is MOSVUIQYRSZJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O2.2ClH/c1-31(23-25-11-5-3-6-12-25)21-9-15-29(33)27-17-19-28(20-18-27)30(34)16-10-22-32(2)24-26-13-7-4-8-14-26;;/h3-8,11-14,17-20H,9-10,15-16,21-24H2,1-2H3;2*1H.
What are the key properties of 4-[benzyl(methyl)amino]-1-[4-[4-[benzyl(methyl)amino]butanoyl]phenyl]butan-1-one;dihydrochloride?
4-[benzyl(methyl)amino]-1-[4-[4-[benzyl(methyl)amino]butanoyl]phenyl]butan-1-one;dihydrochloride has a molecular weight of 529.55 g/mol, XLogP of 6.72, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methyl)amino]-1-[4-[4-[benzyl(methyl)amino]butanoyl]phenyl]butan-1-one;dihydrochloride is sourced from PubChem (CID 52997459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).