3-(4-butylanilino)-3-(4-chlorophenyl)-1-(4-methylphenyl)propan-1-one

C26H28ClNO — CID 17384326

IUPAC3-(4-butylanilino)-3-(4-chlorophenyl)-1-(4-methylphenyl)propan-1-one
SMILESCCCCc1ccc(NC(CC(=O)c2ccc(C)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H28ClNO/c1-3-4-5-20-8-16-24(17-9-20)28-25(21-12-14-23(27)15-13-21)18-26(29)22-10-6-19(2)7-11-22/h6-17,25,28H,3-5,18H2,1-2H3
InChIKeyZDEMOFMQOYISCC-UHFFFAOYSA-N
MW405.97 g/mol
LogP7.42
Rot. Bonds9

About 3-(4-butylanilino)-3-(4-chlorophenyl)-1-(4-methylphenyl)propan-1-one

3-(4-butylanilino)-3-(4-chlorophenyl)-1-(4-methylphenyl)propan-1-one (PubChem CID 17384326) has the molecular formula C26H28ClNO and a molecular weight of 405.97 g/mol. Its IUPAC name is 3-(4-butylanilino)-3-(4-chlorophenyl)-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(4-butylanilino)-3-(4-chlorophenyl)-1-(4-methylphenyl)propan-1-one
PubChem CID17384326
Molecular FormulaC26H28ClNO
Molecular Weight405.97 g/mol
Exact Mass405.19
IUPAC Name3-(4-butylanilino)-3-(4-chlorophenyl)-1-(4-methylphenyl)propan-1-one
SMILESCCCCc1ccc(NC(CC(=O)c2ccc(C)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H28ClNO/c1-3-4-5-20-8-16-24(17-9-20)28-25(21-12-14-23(27)15-13-21)18-26(29)22-10-6-19(2)7-11-22/h6-17,25,28H,3-5,18H2,1-2H3
InChIKeyZDEMOFMQOYISCC-UHFFFAOYSA-N
XLogP7.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.97
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-[(1R)-1-(4-butylanilino)-3-(4-methylphenyl)-3-oxopropyl]benzoate
CID 7033990
1-(4-chlorophenyl)-3-(4-methylanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132591664
3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methylphenyl)propan-1-one
CID 132593475
3-(4-methylanilino)-1,3-bis(4-methylphenyl)propan-1-one
CID 132593466
3-(4-ethylanilino)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132593528
3-(4-bromophenyl)-3-(4-butylanilino)-1-(4-fluorophenyl)propan-1-one
CID 17384476
3-(4-tert-butylphenyl)-3-(4-chloroanilino)-1-(4-ethylphenyl)propan-1-one
CID 17138848
(3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one
CID 7034447
1-(4-chlorophenyl)-3-(4-iodoanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132591671
3-(4-chloroanilino)-1-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132593664
(3R)-3-(4-chloroanilino)-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 7290250
3-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one
CID 4010443

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylanilino)-3-(4-chlorophenyl)-1-(4-methylphenyl)propan-1-one?
The IUPAC name of 3-(4-butylanilino)-3-(4-chlorophenyl)-1-(4-methylphenyl)propan-1-one (CID 17384326) is 3-(4-butylanilino)-3-(4-chlorophenyl)-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 3-(4-butylanilino)-3-(4-chlorophenyl)-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for 3-(4-butylanilino)-3-(4-chlorophenyl)-1-(4-methylphenyl)propan-1-one is CCCCc1ccc(NC(CC(=O)c2ccc(C)cc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-butylanilino)-3-(4-chlorophenyl)-1-(4-methylphenyl)propan-1-one?
The InChIKey is ZDEMOFMQOYISCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO/c1-3-4-5-20-8-16-24(17-9-20)28-25(21-12-14-23(27)15-13-21)18-26(29)22-10-6-19(2)7-11-22/h6-17,25,28H,3-5,18H2,1-2H3.
What are the key properties of 3-(4-butylanilino)-3-(4-chlorophenyl)-1-(4-methylphenyl)propan-1-one?
3-(4-butylanilino)-3-(4-chlorophenyl)-1-(4-methylphenyl)propan-1-one has a molecular weight of 405.97 g/mol, XLogP of 7.42, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylanilino)-3-(4-chlorophenyl)-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 17384326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).