1-methyl-3-[4-(5-methylhexan-2-ylamino)phenyl]urea

C15H25N3O — CID 43744375

IUPAC1-methyl-3-[4-(5-methylhexan-2-ylamino)phenyl]urea
SMILESCNC(=O)Nc1ccc(NC(C)CCC(C)C)cc1
InChIInChI=1S/C15H25N3O/c1-11(2)5-6-12(3)17-13-7-9-14(10-8-13)18-15(19)16-4/h7-12,17H,5-6H2,1-4H3,(H2,16,18,19)
InChIKeySPTATFBMMSBLJX-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.67
Rot. Bonds6

About 1-methyl-3-[4-(5-methylhexan-2-ylamino)phenyl]urea

1-methyl-3-[4-(5-methylhexan-2-ylamino)phenyl]urea (PubChem CID 43744375) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-methyl-3-[4-(5-methylhexan-2-ylamino)phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-(5-methylhexan-2-ylamino)phenyl]urea
PubChem CID43744375
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name1-methyl-3-[4-(5-methylhexan-2-ylamino)phenyl]urea
SMILESCNC(=O)Nc1ccc(NC(C)CCC(C)C)cc1
InChIInChI=1S/C15H25N3O/c1-11(2)5-6-12(3)17-13-7-9-14(10-8-13)18-15(19)16-4/h7-12,17H,5-6H2,1-4H3,(H2,16,18,19)
InChIKeySPTATFBMMSBLJX-UHFFFAOYSA-N
XLogP3.67
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-3-[4-(4-methylpentan-2-ylamino)phenyl]urea
CID 43744400
1-[4-(1-aminopropan-2-ylamino)phenyl]-3-methylurea
CID 103388916
N-methyl-4-(5-methylhexan-2-ylamino)benzamide
CID 43683632
1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine
CID 159136598
1-methyl-3-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]urea
CID 64629337
N-[4-(pentan-2-ylamino)phenyl]acetamide
CID 43190900
1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine;1-N,4-N-di(butan-2-yl)benzene-1,4-diamine
CID 19805826
N,N-dimethyl-4-(5-methylhexan-2-ylamino)benzamide
CID 43681981
2-amino-N-[4-(methylcarbamoylamino)phenyl]acetamide
CID 43710915
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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(5-methylhexan-2-ylamino)phenyl]urea?
The IUPAC name of 1-methyl-3-[4-(5-methylhexan-2-ylamino)phenyl]urea (CID 43744375) is 1-methyl-3-[4-(5-methylhexan-2-ylamino)phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-(5-methylhexan-2-ylamino)phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-(5-methylhexan-2-ylamino)phenyl]urea is CNC(=O)Nc1ccc(NC(C)CCC(C)C)cc1.
What is the InChIKey of 1-methyl-3-[4-(5-methylhexan-2-ylamino)phenyl]urea?
The InChIKey is SPTATFBMMSBLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-11(2)5-6-12(3)17-13-7-9-14(10-8-13)18-15(19)16-4/h7-12,17H,5-6H2,1-4H3,(H2,16,18,19).
What are the key properties of 1-methyl-3-[4-(5-methylhexan-2-ylamino)phenyl]urea?
1-methyl-3-[4-(5-methylhexan-2-ylamino)phenyl]urea has a molecular weight of 263.38 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(5-methylhexan-2-ylamino)phenyl]urea is sourced from PubChem (CID 43744375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).