1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(4-fluorophenyl)-1-methylurea

C12H17FN4O2 — CID 54991791

IUPAC1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(4-fluorophenyl)-1-methylurea
SMILESCC(CN(C)C(=O)Nc1ccc(F)cc1)/C(N)=N/O
InChIInChI=1S/C12H17FN4O2/c1-8(11(14)16-19)7-17(2)12(18)15-10-5-3-9(13)4-6-10/h3-6,8,19H,7H2,1-2H3,(H2,14,16)(H,15,18)
InChIKeyNVSMNQASHYALKT-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.67
Rot. Bonds4

About 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(4-fluorophenyl)-1-methylurea

1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(4-fluorophenyl)-1-methylurea (PubChem CID 54991791) has the molecular formula C12H17FN4O2 and a molecular weight of 268.29 g/mol. Its IUPAC name is 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(4-fluorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(4-fluorophenyl)-1-methylurea
PubChem CID54991791
Molecular FormulaC12H17FN4O2
Molecular Weight268.29 g/mol
Exact Mass268.13
IUPAC Name1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(4-fluorophenyl)-1-methylurea
SMILESCC(CN(C)C(=O)Nc1ccc(F)cc1)/C(N)=N/O
InChIInChI=1S/C12H17FN4O2/c1-8(11(14)16-19)7-17(2)12(18)15-10-5-3-9(13)4-6-10/h3-6,8,19H,7H2,1-2H3,(H2,14,16)(H,15,18)
InChIKeyNVSMNQASHYALKT-UHFFFAOYSA-N
XLogP1.67
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-(4-fluorophenyl)-1-[(2R)-2-hydroxypropyl]-1-methylurea
CID 27209701
1-(1-amino-1-hydroxyiminopropan-2-yl)-3-(4-fluorophenyl)-1-methylurea
CID 76928364
1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(3,5-dichlorophenyl)-1-methylurea
CID 107654470
1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-benzyl-1-methylurea
CID 107654469
N-(4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925907
3-(4-fluorophenyl)-1-(2-hydroxypropyl)-1-propan-2-ylurea
CID 111112642
1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-methoxyphenyl)-1-methylurea
CID 54991623
1-(2-chloroethyl)-3-(4-fluorophenyl)-1-methylurea
CID 106441663
1-(2-bromoethyl)-3-(4-fluorophenyl)-1-methylurea
CID 106441619
3-[ethyl-[(4-fluorophenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62828090
ethyl 2-[(4-fluorophenyl)carbamoyl-methylamino]acetate
CID 47981222
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4-bromo-N-methylbenzamide
CID 54991938

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(4-fluorophenyl)-1-methylurea?
The IUPAC name of 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(4-fluorophenyl)-1-methylurea (CID 54991791) is 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(4-fluorophenyl)-1-methylurea.
What is the SMILES notation for 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(4-fluorophenyl)-1-methylurea?
The canonical SMILES for 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(4-fluorophenyl)-1-methylurea is CC(CN(C)C(=O)Nc1ccc(F)cc1)/C(N)=N/O.
What is the InChIKey of 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(4-fluorophenyl)-1-methylurea?
The InChIKey is NVSMNQASHYALKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4O2/c1-8(11(14)16-19)7-17(2)12(18)15-10-5-3-9(13)4-6-10/h3-6,8,19H,7H2,1-2H3,(H2,14,16)(H,15,18).
What are the key properties of 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(4-fluorophenyl)-1-methylurea?
1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(4-fluorophenyl)-1-methylurea has a molecular weight of 268.29 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(4-fluorophenyl)-1-methylurea is sourced from PubChem (CID 54991791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).