1-methyl-3-[4-(4-methylpentan-2-ylamino)phenyl]urea

C14H23N3O — CID 43744400

IUPAC1-methyl-3-[4-(4-methylpentan-2-ylamino)phenyl]urea
SMILESCNC(=O)Nc1ccc(NC(C)CC(C)C)cc1
InChIInChI=1S/C14H23N3O/c1-10(2)9-11(3)16-12-5-7-13(8-6-12)17-14(18)15-4/h5-8,10-11,16H,9H2,1-4H3,(H2,15,17,18)
InChIKeyCWMYFDZFXYRGIM-UHFFFAOYSA-N
MW249.36 g/mol
LogP3.28
Rot. Bonds5

About 1-methyl-3-[4-(4-methylpentan-2-ylamino)phenyl]urea

1-methyl-3-[4-(4-methylpentan-2-ylamino)phenyl]urea (PubChem CID 43744400) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-methyl-3-[4-(4-methylpentan-2-ylamino)phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-(4-methylpentan-2-ylamino)phenyl]urea
PubChem CID43744400
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-methyl-3-[4-(4-methylpentan-2-ylamino)phenyl]urea
SMILESCNC(=O)Nc1ccc(NC(C)CC(C)C)cc1
InChIInChI=1S/C14H23N3O/c1-10(2)9-11(3)16-12-5-7-13(8-6-12)17-14(18)15-4/h5-8,10-11,16H,9H2,1-4H3,(H2,15,17,18)
InChIKeyCWMYFDZFXYRGIM-UHFFFAOYSA-N
XLogP3.28
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-3-[4-(5-methylhexan-2-ylamino)phenyl]urea
CID 43744375
1-[4-(1-aminopropan-2-ylamino)phenyl]-3-methylurea
CID 103388916
1-methyl-3-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]urea
CID 64629337
4-N-(4-methylpentan-2-yl)-1-N-[4-(4-methylpentan-2-ylamino)phenyl]benzene-1,4-diamine
CID 10981440
2-methyl-3-(methylamino)-N-[4-(methylcarbamoylamino)phenyl]propanamide
CID 79195690
2-bromo-N-[4-(methylcarbamoylamino)phenyl]propanamide
CID 107903873
1-[4-(butan-2-ylamino)phenyl]-3-phenylurea
CID 112980502
1-(4-ethylphenyl)-3-methylurea
CID 54250791
4-N,4-N-diethyl-1-N-(4-methylpentan-2-yl)benzene-1,4-diamine
CID 43680171
1-methyl-3-[4-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]phenyl]urea
CID 43790812
ethane;1-(4-ethylphenyl)-3-methylurea
CID 143679761
2-amino-N-[4-(methylcarbamoylamino)phenyl]acetamide
CID 43710915

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(4-methylpentan-2-ylamino)phenyl]urea?
The IUPAC name of 1-methyl-3-[4-(4-methylpentan-2-ylamino)phenyl]urea (CID 43744400) is 1-methyl-3-[4-(4-methylpentan-2-ylamino)phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-(4-methylpentan-2-ylamino)phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-(4-methylpentan-2-ylamino)phenyl]urea is CNC(=O)Nc1ccc(NC(C)CC(C)C)cc1.
What is the InChIKey of 1-methyl-3-[4-(4-methylpentan-2-ylamino)phenyl]urea?
The InChIKey is CWMYFDZFXYRGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-10(2)9-11(3)16-12-5-7-13(8-6-12)17-14(18)15-4/h5-8,10-11,16H,9H2,1-4H3,(H2,15,17,18).
What are the key properties of 1-methyl-3-[4-(4-methylpentan-2-ylamino)phenyl]urea?
1-methyl-3-[4-(4-methylpentan-2-ylamino)phenyl]urea has a molecular weight of 249.36 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(4-methylpentan-2-ylamino)phenyl]urea is sourced from PubChem (CID 43744400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).