1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(3,5-dichlorophenyl)-1-methylurea

C12H16Cl2N4O2 — CID 107654470

IUPAC1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(3,5-dichlorophenyl)-1-methylurea
SMILESCC(CN(C)C(=O)Nc1cc(Cl)cc(Cl)c1)/C(N)=N/O
InChIInChI=1S/C12H16Cl2N4O2/c1-7(11(15)17-20)6-18(2)12(19)16-10-4-8(13)3-9(14)5-10/h3-5,7,20H,6H2,1-2H3,(H2,15,17)(H,16,19)
InChIKeyNNPBSFMTDKWTQV-UHFFFAOYSA-N
MW319.19 g/mol
LogP2.84
Rot. Bonds4

About 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(3,5-dichlorophenyl)-1-methylurea

1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(3,5-dichlorophenyl)-1-methylurea (PubChem CID 107654470) has the molecular formula C12H16Cl2N4O2 and a molecular weight of 319.19 g/mol. Its IUPAC name is 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(3,5-dichlorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(3,5-dichlorophenyl)-1-methylurea
PubChem CID107654470
Molecular FormulaC12H16Cl2N4O2
Molecular Weight319.19 g/mol
Exact Mass318.07
IUPAC Name1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(3,5-dichlorophenyl)-1-methylurea
SMILESCC(CN(C)C(=O)Nc1cc(Cl)cc(Cl)c1)/C(N)=N/O
InChIInChI=1S/C12H16Cl2N4O2/c1-7(11(15)17-20)6-18(2)12(19)16-10-4-8(13)3-9(14)5-10/h3-5,7,20H,6H2,1-2H3,(H2,15,17)(H,16,19)
InChIKeyNNPBSFMTDKWTQV-UHFFFAOYSA-N
XLogP2.84
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.84
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

1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(4-fluorophenyl)-1-methylurea
CID 54991791
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-bromo-5-chloro-N-methylbenzamide
CID 107940523
1-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-3-(3,5-dichlorophenyl)urea
CID 107654451
1-(2-cyclopropyl-2-hydroxyethyl)-3-(3,5-dichlorophenyl)-1-methylurea
CID 111859033
1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-benzyl-1-methylurea
CID 107654469
N-(3-amino-3-hydroxyimino-2-methylpropyl)-2-(3-chlorophenoxy)-N-methylpropanamide
CID 76937574
1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(3,4-dichlorophenyl)-1-methylurea
CID 54991673
3-(4-chlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 21430064
1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-cyclohexyl-1-methylurea
CID 54991840
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N,2-dimethylbutanamide
CID 76910787
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3,4-dihydroxy-N-methylbenzamide
CID 107728901
N-(3-amino-3-hydroxyimino-2-methylpropyl)-2-ethyl-N-methylbutanamide
CID 76910816

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(3,5-dichlorophenyl)-1-methylurea?
The IUPAC name of 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(3,5-dichlorophenyl)-1-methylurea (CID 107654470) is 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(3,5-dichlorophenyl)-1-methylurea.
What is the SMILES notation for 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(3,5-dichlorophenyl)-1-methylurea?
The canonical SMILES for 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(3,5-dichlorophenyl)-1-methylurea is CC(CN(C)C(=O)Nc1cc(Cl)cc(Cl)c1)/C(N)=N/O.
What is the InChIKey of 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(3,5-dichlorophenyl)-1-methylurea?
The InChIKey is NNPBSFMTDKWTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N4O2/c1-7(11(15)17-20)6-18(2)12(19)16-10-4-8(13)3-9(14)5-10/h3-5,7,20H,6H2,1-2H3,(H2,15,17)(H,16,19).
What are the key properties of 1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(3,5-dichlorophenyl)-1-methylurea?
1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-(3,5-dichlorophenyl)-1-methylurea has a molecular weight of 319.19 g/mol, XLogP of 2.84, 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-(3,5-dichlorophenyl)-1-methylurea is sourced from PubChem (CID 107654470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).