1-[4-(2-cyanopropan-2-yl)phenyl]-3-(2-phenylbutan-2-yl)urea

C21H25N3O — CID 86899617

IUPAC1-[4-(2-cyanopropan-2-yl)phenyl]-3-(2-phenylbutan-2-yl)urea
SMILESCCC(C)(NC(=O)Nc1ccc(C(C)(C)C#N)cc1)c1ccccc1
InChIInChI=1S/C21H25N3O/c1-5-21(4,17-9-7-6-8-10-17)24-19(25)23-18-13-11-16(12-14-18)20(2,3)15-22/h6-14H,5H2,1-4H3,(H2,23,24,25)
InChIKeyOHNHKMAYYNIIGT-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.93
Rot. Bonds5

About 1-[4-(2-cyanopropan-2-yl)phenyl]-3-(2-phenylbutan-2-yl)urea

1-[4-(2-cyanopropan-2-yl)phenyl]-3-(2-phenylbutan-2-yl)urea (PubChem CID 86899617) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[4-(2-cyanopropan-2-yl)phenyl]-3-(2-phenylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[4-(2-cyanopropan-2-yl)phenyl]-3-(2-phenylbutan-2-yl)urea
PubChem CID86899617
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name1-[4-(2-cyanopropan-2-yl)phenyl]-3-(2-phenylbutan-2-yl)urea
SMILESCCC(C)(NC(=O)Nc1ccc(C(C)(C)C#N)cc1)c1ccccc1
InChIInChI=1S/C21H25N3O/c1-5-21(4,17-9-7-6-8-10-17)24-19(25)23-18-13-11-16(12-14-18)20(2,3)15-22/h6-14H,5H2,1-4H3,(H2,23,24,25)
InChIKeyOHNHKMAYYNIIGT-UHFFFAOYSA-N
XLogP4.93
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-3-(1-hydroxy-2-phenylpropan-2-yl)urea
CID 115621952
1-[4-(6-chloropyridazin-3-yl)oxyphenyl]-3-(2-phenylbutan-2-yl)urea
CID 86947737
N-[(2R)-2-phenylbutan-2-yl]acetamide
CID 101079586
1-[3-(benzylsulfonylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea
CID 86962649
1-[(2S)-1-hydroxy-2-phenylbutan-2-yl]-3-phenylurea
CID 95318710
1-(3-cyanopentan-3-yl)-3-(4-methylphenyl)urea
CID 61122433
2-bromo-N-[4-(2-cyanopropan-2-yl)phenyl]propanamide
CID 107903592
(2S)-2-amino-N-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpentanamide
CID 61172106
N-[4-(2-cyanopropan-2-yl)phenyl]-2-(prop-2-enylamino)acetamide
CID 79285468
2-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60941581
6-amino-N-[4-(2-cyanopropan-2-yl)phenyl]hexanamide
CID 43699716
1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]urea
CID 96525263

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyanopropan-2-yl)phenyl]-3-(2-phenylbutan-2-yl)urea?
The IUPAC name of 1-[4-(2-cyanopropan-2-yl)phenyl]-3-(2-phenylbutan-2-yl)urea (CID 86899617) is 1-[4-(2-cyanopropan-2-yl)phenyl]-3-(2-phenylbutan-2-yl)urea.
What is the SMILES notation for 1-[4-(2-cyanopropan-2-yl)phenyl]-3-(2-phenylbutan-2-yl)urea?
The canonical SMILES for 1-[4-(2-cyanopropan-2-yl)phenyl]-3-(2-phenylbutan-2-yl)urea is CCC(C)(NC(=O)Nc1ccc(C(C)(C)C#N)cc1)c1ccccc1.
What is the InChIKey of 1-[4-(2-cyanopropan-2-yl)phenyl]-3-(2-phenylbutan-2-yl)urea?
The InChIKey is OHNHKMAYYNIIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-5-21(4,17-9-7-6-8-10-17)24-19(25)23-18-13-11-16(12-14-18)20(2,3)15-22/h6-14H,5H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[4-(2-cyanopropan-2-yl)phenyl]-3-(2-phenylbutan-2-yl)urea?
1-[4-(2-cyanopropan-2-yl)phenyl]-3-(2-phenylbutan-2-yl)urea has a molecular weight of 335.45 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyanopropan-2-yl)phenyl]-3-(2-phenylbutan-2-yl)urea is sourced from PubChem (CID 86899617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).