1-[4-(2,6-dimethylanilino)phenyl]-3-propan-2-ylurea

C18H23N3O — CID 112986426

IUPAC1-[4-(2,6-dimethylanilino)phenyl]-3-propan-2-ylurea
SMILESCc1cccc(C)c1Nc1ccc(NC(=O)NC(C)C)cc1
InChIInChI=1S/C18H23N3O/c1-12(2)19-18(22)21-16-10-8-15(9-11-16)20-17-13(3)6-5-7-14(17)4/h5-12,20H,1-4H3,(H2,19,21,22)
InChIKeyPUULMMBYKULEEU-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.58
Rot. Bonds4

About 1-[4-(2,6-dimethylanilino)phenyl]-3-propan-2-ylurea

1-[4-(2,6-dimethylanilino)phenyl]-3-propan-2-ylurea (PubChem CID 112986426) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-[4-(2,6-dimethylanilino)phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-(2,6-dimethylanilino)phenyl]-3-propan-2-ylurea
PubChem CID112986426
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name1-[4-(2,6-dimethylanilino)phenyl]-3-propan-2-ylurea
SMILESCc1cccc(C)c1Nc1ccc(NC(=O)NC(C)C)cc1
InChIInChI=1S/C18H23N3O/c1-12(2)19-18(22)21-16-10-8-15(9-11-16)20-17-13(3)6-5-7-14(17)4/h5-12,20H,1-4H3,(H2,19,21,22)
InChIKeyPUULMMBYKULEEU-UHFFFAOYSA-N
XLogP4.58
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(3,4-dimethylanilino)phenyl]-3-propan-2-ylurea
CID 112986366
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CID 3403454
1-propan-2-yl-3-[4-(4-pyrrolidin-1-ylanilino)phenyl]urea
CID 112988776
1-[4-(1-aminoethyl)phenyl]-3-propan-2-ylurea
CID 43208686
4-(propan-2-ylcarbamoylamino)benzamide
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1-(4-methoxyphenyl)-3-propan-2-ylurea
CID 4616042
1-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea
CID 43071488
2-(methylamino)-N-[4-(propan-2-ylcarbamoylamino)phenyl]acetamide;hydrochloride
CID 119704527
2-methyl-N-[2-methyl-6-[(4-methylphenyl)carbamoylamino]phenyl]propanamide
CID 46949694
(2S)-2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid
CID 28508457
1-propan-2-yl-3-(4-propan-2-ylsulfanylphenyl)urea
CID 110774685
2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid
CID 61190244

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethylanilino)phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-(2,6-dimethylanilino)phenyl]-3-propan-2-ylurea (CID 112986426) is 1-[4-(2,6-dimethylanilino)phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-(2,6-dimethylanilino)phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-(2,6-dimethylanilino)phenyl]-3-propan-2-ylurea is Cc1cccc(C)c1Nc1ccc(NC(=O)NC(C)C)cc1.
What is the InChIKey of 1-[4-(2,6-dimethylanilino)phenyl]-3-propan-2-ylurea?
The InChIKey is PUULMMBYKULEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-12(2)19-18(22)21-16-10-8-15(9-11-16)20-17-13(3)6-5-7-14(17)4/h5-12,20H,1-4H3,(H2,19,21,22).
What are the key properties of 1-[4-(2,6-dimethylanilino)phenyl]-3-propan-2-ylurea?
1-[4-(2,6-dimethylanilino)phenyl]-3-propan-2-ylurea has a molecular weight of 297.40 g/mol, XLogP of 4.58, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethylanilino)phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 112986426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).