1-[(2S)-3-methylbutan-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea

C16H26N2O — CID 51944614

IUPAC1-[(2S)-3-methylbutan-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea
SMILESCc1cccc(C(C)C)c1NC(=O)N[C@@H](C)C(C)C
InChIInChI=1S/C16H26N2O/c1-10(2)13(6)17-16(19)18-15-12(5)8-7-9-14(15)11(3)4/h7-11,13H,1-6H3,(H2,17,18,19)/t13-/m0/s1
InChIKeyXYKSQSPNPMTYML-ZDUSSCGKSA-N
MW262.40 g/mol
LogP4.28
Rot. Bonds4

About 1-[(2S)-3-methylbutan-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea

1-[(2S)-3-methylbutan-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea (PubChem CID 51944614) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-[(2S)-3-methylbutan-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[(2S)-3-methylbutan-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea
PubChem CID51944614
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name1-[(2S)-3-methylbutan-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea
SMILESCc1cccc(C(C)C)c1NC(=O)N[C@@H](C)C(C)C
InChIInChI=1S/C16H26N2O/c1-10(2)13(6)17-16(19)18-15-12(5)8-7-9-14(15)11(3)4/h7-11,13H,1-6H3,(H2,17,18,19)/t13-/m0/s1
InChIKeyXYKSQSPNPMTYML-ZDUSSCGKSA-N
XLogP4.28
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-butan-2-yl-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 45366518
1-(2-methyl-6-propan-2-ylphenyl)-3-pentan-3-ylurea
CID 47195278
N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 729062
1-(2-methyl-6-propan-2-ylphenyl)-3-prop-1-en-2-ylurea
CID 108910145
2-cyclopropyl-2-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]acetic acid
CID 62711201
1-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 3839296
(2S)-4-hydroxy-2-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 107825731
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
3-methoxy-2-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 81085361
1-(2-methyl-6-propan-2-ylphenyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880470
2-chloro-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 3859248
3-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 28510886

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-methylbutan-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea?
The IUPAC name of 1-[(2S)-3-methylbutan-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea (CID 51944614) is 1-[(2S)-3-methylbutan-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[(2S)-3-methylbutan-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[(2S)-3-methylbutan-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea is Cc1cccc(C(C)C)c1NC(=O)N[C@@H](C)C(C)C.
What is the InChIKey of 1-[(2S)-3-methylbutan-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea?
The InChIKey is XYKSQSPNPMTYML-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26N2O/c1-10(2)13(6)17-16(19)18-15-12(5)8-7-9-14(15)11(3)4/h7-11,13H,1-6H3,(H2,17,18,19)/t13-/m0/s1.
What are the key properties of 1-[(2S)-3-methylbutan-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea?
1-[(2S)-3-methylbutan-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea has a molecular weight of 262.40 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-methylbutan-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea is sourced from PubChem (CID 51944614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).