1-benzhydryl-3-(2,6-diethylphenyl)urea;1-(2,6-diethylphenyl)-3-(1,2-diphenylethyl)urea

C49H54N4O2 — CID 158758745

IUPAC1-benzhydryl-3-(2,6-diethylphenyl)urea;1-(2,6-diethylphenyl)-3-(1,2-diphenylethyl)urea
SMILESCCc1cccc(CC)c1NC(=O)NC(Cc1ccccc1)c1ccccc1.CCc1cccc(CC)c1NC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28N2O.C24H26N2O/c1-3-20-16-11-17-21(4-2)24(20)27-25(28)26-23(22-14-9-6-10-15-22)18-19-12-7-5-8-13-19;1-3-18-16-11-17-19(4-2)22(18)25-24(27)26-23(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-17,23H,3-4,18H2,1-2H3,(H2,26,27,28);5-17,23H,3-4H2,1-2H3,(H2,25,26,27)
InChIKeyIOKAGGGXBWELAZ-UHFFFAOYSA-N
MW731.00 g/mol
LogP11.64
Rot. Bonds13

About 1-benzhydryl-3-(2,6-diethylphenyl)urea;1-(2,6-diethylphenyl)-3-(1,2-diphenylethyl)urea

1-benzhydryl-3-(2,6-diethylphenyl)urea;1-(2,6-diethylphenyl)-3-(1,2-diphenylethyl)urea (PubChem CID 158758745) has the molecular formula C49H54N4O2 and a molecular weight of 731.00 g/mol. Its IUPAC name is 1-benzhydryl-3-(2,6-diethylphenyl)urea;1-(2,6-diethylphenyl)-3-(1,2-diphenylethyl)urea.

Molecular Properties

Compound Name1-benzhydryl-3-(2,6-diethylphenyl)urea;1-(2,6-diethylphenyl)-3-(1,2-diphenylethyl)urea
PubChem CID158758745
Molecular FormulaC49H54N4O2
Molecular Weight731.00 g/mol
Exact Mass730.42
IUPAC Name1-benzhydryl-3-(2,6-diethylphenyl)urea;1-(2,6-diethylphenyl)-3-(1,2-diphenylethyl)urea
SMILESCCc1cccc(CC)c1NC(=O)NC(Cc1ccccc1)c1ccccc1.CCc1cccc(CC)c1NC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28N2O.C24H26N2O/c1-3-20-16-11-17-21(4-2)24(20)27-25(28)26-23(22-14-9-6-10-15-22)18-19-12-7-5-8-13-19;1-3-18-16-11-17-19(4-2)22(18)25-24(27)26-23(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-17,23H,3-4,18H2,1-2H3,(H2,26,27,28);5-17,23H,3-4H2,1-2H3,(H2,25,26,27)
InChIKeyIOKAGGGXBWELAZ-UHFFFAOYSA-N
XLogP11.64
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.00
LogP ≤ 511.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,2-diphenylethyl)-3-methylurea
CID 23548551
N-[(1S)-1,2-diphenylethyl]-2,2-dimethylpropanamide
CID 41097241
2-(benzhydrylamino)-N-(2,6-diethylphenyl)acetamide
CID 2620925
1-(2-ethylphenyl)-3-(2-hydroxy-1-phenylethyl)urea
CID 110895839
1-[(1S)-1,2-diphenylethyl]-3-prop-2-ynylurea
CID 36512732
methyl N-(1,2-diphenylethyl)carbamate
CID 139785732
N-(1,2-diphenylethyl)-2,2-dimethoxyacetamide
CID 21419374
1,2-diphenylethylurea
CID 2853470
N-(1,2-diphenylethyl)pentanamide
CID 134014505
2-amino-N-(1,2-diphenylethyl)pentanamide;hydrochloride
CID 119271471
methyl 2-[(2-ethyl-6-methylphenyl)carbamoylamino]-2-phenylacetate
CID 3800080
1-benzhydryl-3-(2-butan-2-ylphenyl)urea
CID 108867576

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-(2,6-diethylphenyl)urea;1-(2,6-diethylphenyl)-3-(1,2-diphenylethyl)urea?
The IUPAC name of 1-benzhydryl-3-(2,6-diethylphenyl)urea;1-(2,6-diethylphenyl)-3-(1,2-diphenylethyl)urea (CID 158758745) is 1-benzhydryl-3-(2,6-diethylphenyl)urea;1-(2,6-diethylphenyl)-3-(1,2-diphenylethyl)urea.
What is the SMILES notation for 1-benzhydryl-3-(2,6-diethylphenyl)urea;1-(2,6-diethylphenyl)-3-(1,2-diphenylethyl)urea?
The canonical SMILES for 1-benzhydryl-3-(2,6-diethylphenyl)urea;1-(2,6-diethylphenyl)-3-(1,2-diphenylethyl)urea is CCc1cccc(CC)c1NC(=O)NC(Cc1ccccc1)c1ccccc1.CCc1cccc(CC)c1NC(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-(2,6-diethylphenyl)urea;1-(2,6-diethylphenyl)-3-(1,2-diphenylethyl)urea?
The InChIKey is IOKAGGGXBWELAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O.C24H26N2O/c1-3-20-16-11-17-21(4-2)24(20)27-25(28)26-23(22-14-9-6-10-15-22)18-19-12-7-5-8-13-19;1-3-18-16-11-17-19(4-2)22(18)25-24(27)26-23(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-17,23H,3-4,18H2,1-2H3,(H2,26,27,28);5-17,23H,3-4H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-benzhydryl-3-(2,6-diethylphenyl)urea;1-(2,6-diethylphenyl)-3-(1,2-diphenylethyl)urea?
1-benzhydryl-3-(2,6-diethylphenyl)urea;1-(2,6-diethylphenyl)-3-(1,2-diphenylethyl)urea has a molecular weight of 731.00 g/mol, XLogP of 11.64, 13 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-(2,6-diethylphenyl)urea;1-(2,6-diethylphenyl)-3-(1,2-diphenylethyl)urea is sourced from PubChem (CID 158758745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).