1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(3-methoxyphenyl)urea

C12H18N4O3 — CID 76934652

IUPAC1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC(C)CC(N)=NO)c1
InChIInChI=1S/C12H18N4O3/c1-8(6-11(13)16-18)14-12(17)15-9-4-3-5-10(7-9)19-2/h3-5,7-8,18H,6H2,1-2H3,(H2,13,16)(H2,14,15,17)
InChIKeyPQLMZFROCSKBNG-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.34
Rot. Bonds5

About 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(3-methoxyphenyl)urea

1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(3-methoxyphenyl)urea (PubChem CID 76934652) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(3-methoxyphenyl)urea
PubChem CID76934652
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC(C)CC(N)=NO)c1
InChIInChI=1S/C12H18N4O3/c1-8(6-11(13)16-18)14-12(17)15-9-4-3-5-10(7-9)19-2/h3-5,7-8,18H,6H2,1-2H3,(H2,13,16)(H2,14,15,17)
InChIKeyPQLMZFROCSKBNG-UHFFFAOYSA-N
XLogP1.34
TPSA108.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methoxyphenyl)urea
CID 77038240
1-(3-methoxyphenyl)-3-(1-phenoxypropan-2-yl)urea
CID 133204314
(2S)-5-amino-2-[(3-methoxyphenyl)carbamoylamino]-5-oxopentanoic acid
CID 61200031
1-[1-(furan-2-yl)propan-2-yl]-3-(3-methoxyphenyl)urea
CID 47172007
N-(4-amino-4-hydroxyiminobutan-2-yl)-2-hydroxy-4-methoxybenzamide
CID 76934560
N-(4-amino-4-hydroxyiminobutan-2-yl)-2,5-dimethoxybenzamide
CID 76934750
(2S)-N-hydroxy-2-[(3-methoxyphenyl)carbamoylamino]-4-methylpentanamide
CID 71584556
(2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid
CID 938942
3-(3,5-dimethoxyanilino)-N'-hydroxybutanimidamide
CID 77025200
2-[(3-methoxyphenyl)carbamoylamino]pentanedioic acid
CID 61191979
1-[1-(3-methoxyphenyl)propan-2-yl]-3-(3-pyridin-4-yloxyphenyl)urea
CID 86943708
N-[4-(3-methoxyanilino)-4-oxobutan-2-yl]benzamide
CID 51194801

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(3-methoxyphenyl)urea (CID 76934652) is 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NC(C)CC(N)=NO)c1.
What is the InChIKey of 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(3-methoxyphenyl)urea?
The InChIKey is PQLMZFROCSKBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-8(6-11(13)16-18)14-12(17)15-9-4-3-5-10(7-9)19-2/h3-5,7-8,18H,6H2,1-2H3,(H2,13,16)(H2,14,15,17).
What are the key properties of 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(3-methoxyphenyl)urea?
1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(3-methoxyphenyl)urea has a molecular weight of 266.30 g/mol, XLogP of 1.34, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 76934652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).