1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea

C23H21Cl3N2O — CID 10173713

IUPAC1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea
SMILESCC(NC(=O)Nc1ccc(Cl)cc1)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H21Cl3N2O/c1-15(27-23(29)28-21-12-10-20(26)11-13-21)22(17-4-8-19(25)9-5-17)14-16-2-6-18(24)7-3-16/h2-13,15,22H,14H2,1H3,(H2,27,28,29)
InChIKeyYWAIFKOZVPTDAI-UHFFFAOYSA-N
MW447.79 g/mol
LogP7.18
Rot. Bonds6

About 1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea

1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea (PubChem CID 10173713) has the molecular formula C23H21Cl3N2O and a molecular weight of 447.79 g/mol. Its IUPAC name is 1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea
PubChem CID10173713
Molecular FormulaC23H21Cl3N2O
Molecular Weight447.79 g/mol
Exact Mass446.07
IUPAC Name1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea
SMILESCC(NC(=O)Nc1ccc(Cl)cc1)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H21Cl3N2O/c1-15(27-23(29)28-21-12-10-20(26)11-13-21)22(17-4-8-19(25)9-5-17)14-16-2-6-18(24)7-3-16/h2-13,15,22H,14H2,1H3,(H2,27,28,29)
InChIKeyYWAIFKOZVPTDAI-UHFFFAOYSA-N
XLogP7.18
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.79
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)-2-methylpropanamide
CID 22270527
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-methylbutanamide
CID 10237327
N-[(3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-4-phenylbenzamide
CID 142818762
1-(4-chlorophenyl)-3-[(4-propan-2-ylphenyl)methyl]urea
CID 172617530
1-(4-chlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]urea
CID 841933
N-[3,4-bis(4-chlorophenyl)butan-2-yl]quinoline-4-carboxamide
CID 10288329
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-2-oxoimidazolidine-4-carboxamide
CID 10194383
1-[4-(1-aminoethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea
CID 61340890
1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]urea
CID 135238903
1-[4-(1-aminoethyl)phenyl]-3-(4-chlorophenyl)urea
CID 61342206
N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide
CID 70997075
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-5-(2-methylphenyl)-5-oxopentanamide
CID 23404775

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea (CID 10173713) is 1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea is CC(NC(=O)Nc1ccc(Cl)cc1)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea?
The InChIKey is YWAIFKOZVPTDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3N2O/c1-15(27-23(29)28-21-12-10-20(26)11-13-21)22(17-4-8-19(25)9-5-17)14-16-2-6-18(24)7-3-16/h2-13,15,22H,14H2,1H3,(H2,27,28,29).
What are the key properties of 1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea?
1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea has a molecular weight of 447.79 g/mol, XLogP of 7.18, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 10173713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).