1-phenyl-3-[(2,5,5-trimethyl-4-oxohept-6-en-2-yl)amino]urea

C17H25N3O2 — CID 44724216

IUPAC1-phenyl-3-[(2,5,5-trimethyl-4-oxohept-6-en-2-yl)amino]urea
SMILESC=CC(C)(C)C(=O)CC(C)(C)NNC(=O)Nc1ccccc1
InChIInChI=1S/C17H25N3O2/c1-6-16(2,3)14(21)12-17(4,5)20-19-15(22)18-13-10-8-7-9-11-13/h6-11,20H,1,12H2,2-5H3,(H2,18,19,22)
InChIKeyKMSOKNYPXPHARZ-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.26
Rot. Bonds7

About 1-phenyl-3-[(2,5,5-trimethyl-4-oxohept-6-en-2-yl)amino]urea

1-phenyl-3-[(2,5,5-trimethyl-4-oxohept-6-en-2-yl)amino]urea (PubChem CID 44724216) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-phenyl-3-[(2,5,5-trimethyl-4-oxohept-6-en-2-yl)amino]urea.

Molecular Properties

Compound Name1-phenyl-3-[(2,5,5-trimethyl-4-oxohept-6-en-2-yl)amino]urea
PubChem CID44724216
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name1-phenyl-3-[(2,5,5-trimethyl-4-oxohept-6-en-2-yl)amino]urea
SMILESC=CC(C)(C)C(=O)CC(C)(C)NNC(=O)Nc1ccccc1
InChIInChI=1S/C17H25N3O2/c1-6-16(2,3)14(21)12-17(4,5)20-19-15(22)18-13-10-8-7-9-11-13/h6-11,20H,1,12H2,2-5H3,(H2,18,19,22)
InChIKeyKMSOKNYPXPHARZ-UHFFFAOYSA-N
XLogP3.26
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylbut-3-en-2-yl)-3-phenylurea
CID 14940484
1-(2,2-dimethyl-4-phenylpent-4-enyl)-3-phenylurea
CID 146169849
1-[[9-oxo-9-[2-(phenylcarbamoyl)hydrazinyl]nonanoyl]amino]-3-phenylurea
CID 3123939
4-oxo-4-[2-(phenylcarbamoyl)hydrazinyl]but-2-enoic acid
CID 3113746
1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylurea
CID 4056614
1-[(4-tert-butylphenyl)sulfonylamino]-3-phenylurea
CID 17429773
1-(1-methoxy-2-methylpropan-2-yl)-3-phenylurea
CID 71878380
1-(octanoylamino)-3-phenylurea
CID 5130887
1-methyl-3-phenylurea;propane
CID 142949663
2,2-dimethyl-1-phenylbut-3-en-1-one
CID 569795
1-[2-(2-hydroxypropylamino)-2-methylpropyl]-3-phenylurea
CID 173411777
3,3-difluoro-N-phenylbutanamide
CID 131059355

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(2,5,5-trimethyl-4-oxohept-6-en-2-yl)amino]urea?
The IUPAC name of 1-phenyl-3-[(2,5,5-trimethyl-4-oxohept-6-en-2-yl)amino]urea (CID 44724216) is 1-phenyl-3-[(2,5,5-trimethyl-4-oxohept-6-en-2-yl)amino]urea.
What is the SMILES notation for 1-phenyl-3-[(2,5,5-trimethyl-4-oxohept-6-en-2-yl)amino]urea?
The canonical SMILES for 1-phenyl-3-[(2,5,5-trimethyl-4-oxohept-6-en-2-yl)amino]urea is C=CC(C)(C)C(=O)CC(C)(C)NNC(=O)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[(2,5,5-trimethyl-4-oxohept-6-en-2-yl)amino]urea?
The InChIKey is KMSOKNYPXPHARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-6-16(2,3)14(21)12-17(4,5)20-19-15(22)18-13-10-8-7-9-11-13/h6-11,20H,1,12H2,2-5H3,(H2,18,19,22).
What are the key properties of 1-phenyl-3-[(2,5,5-trimethyl-4-oxohept-6-en-2-yl)amino]urea?
1-phenyl-3-[(2,5,5-trimethyl-4-oxohept-6-en-2-yl)amino]urea has a molecular weight of 303.41 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(2,5,5-trimethyl-4-oxohept-6-en-2-yl)amino]urea is sourced from PubChem (CID 44724216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).