1-(3-amino-3-hydroxyiminopropyl)-3-(4-chlorophenyl)-1-propan-2-ylurea

C13H19ClN4O2 — CID 76911457

IUPAC1-(3-amino-3-hydroxyiminopropyl)-3-(4-chlorophenyl)-1-propan-2-ylurea
SMILESCC(C)N(CCC(N)=NO)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H19ClN4O2/c1-9(2)18(8-7-12(15)17-20)13(19)16-11-5-3-10(14)4-6-11/h3-6,9,20H,7-8H2,1-2H3,(H2,15,17)(H,16,19)
InChIKeyLSPUAYBWDYCZMO-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.72
Rot. Bonds5

About 1-(3-amino-3-hydroxyiminopropyl)-3-(4-chlorophenyl)-1-propan-2-ylurea

1-(3-amino-3-hydroxyiminopropyl)-3-(4-chlorophenyl)-1-propan-2-ylurea (PubChem CID 76911457) has the molecular formula C13H19ClN4O2 and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-(3-amino-3-hydroxyiminopropyl)-3-(4-chlorophenyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name1-(3-amino-3-hydroxyiminopropyl)-3-(4-chlorophenyl)-1-propan-2-ylurea
PubChem CID76911457
Molecular FormulaC13H19ClN4O2
Molecular Weight298.77 g/mol
Exact Mass298.12
IUPAC Name1-(3-amino-3-hydroxyiminopropyl)-3-(4-chlorophenyl)-1-propan-2-ylurea
SMILESCC(C)N(CCC(N)=NO)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H19ClN4O2/c1-9(2)18(8-7-12(15)17-20)13(19)16-11-5-3-10(14)4-6-11/h3-6,9,20H,7-8H2,1-2H3,(H2,15,17)(H,16,19)
InChIKeyLSPUAYBWDYCZMO-UHFFFAOYSA-N
XLogP2.72
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.72
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-(3-amino-3-hydroxyiminopropyl)-3-(3-chloro-4-methylphenyl)-1-propan-2-ylurea
CID 76911557
4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 60827606
N-(3-amino-3-hydroxyiminopropyl)-5-chloro-2-fluoro-N-propan-2-ylbenzamide
CID 76911446
3-[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoic acid
CID 61184948
(3Z)-3-amino-N-(4-chlorophenyl)-3-hydroxyiminopropanamide
CID 5371621
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2,6-dihydroxy-N-propan-2-ylbenzamide
CID 107690844
1-(3-amino-3-sulfanylidenepropyl)-3-(3-chlorophenyl)-1-propan-2-ylurea
CID 54998142
N-(3-amino-3-hydroxyiminopropyl)-4-ethyl-N-propan-2-ylbenzamide
CID 76911411
1-(2-aminoethyl)-3-(4-methoxyphenyl)-1-propan-2-ylurea
CID 55151509
N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-chloro-N-methylbenzamide
CID 6249988
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-bromo-N-propan-2-ylthiophene-2-carboxamide
CID 54996374
N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-ylpyrazine-2-carboxamide
CID 76937040

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-hydroxyiminopropyl)-3-(4-chlorophenyl)-1-propan-2-ylurea?
The IUPAC name of 1-(3-amino-3-hydroxyiminopropyl)-3-(4-chlorophenyl)-1-propan-2-ylurea (CID 76911457) is 1-(3-amino-3-hydroxyiminopropyl)-3-(4-chlorophenyl)-1-propan-2-ylurea.
What is the SMILES notation for 1-(3-amino-3-hydroxyiminopropyl)-3-(4-chlorophenyl)-1-propan-2-ylurea?
The canonical SMILES for 1-(3-amino-3-hydroxyiminopropyl)-3-(4-chlorophenyl)-1-propan-2-ylurea is CC(C)N(CCC(N)=NO)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(3-amino-3-hydroxyiminopropyl)-3-(4-chlorophenyl)-1-propan-2-ylurea?
The InChIKey is LSPUAYBWDYCZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O2/c1-9(2)18(8-7-12(15)17-20)13(19)16-11-5-3-10(14)4-6-11/h3-6,9,20H,7-8H2,1-2H3,(H2,15,17)(H,16,19).
What are the key properties of 1-(3-amino-3-hydroxyiminopropyl)-3-(4-chlorophenyl)-1-propan-2-ylurea?
1-(3-amino-3-hydroxyiminopropyl)-3-(4-chlorophenyl)-1-propan-2-ylurea has a molecular weight of 298.77 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-hydroxyiminopropyl)-3-(4-chlorophenyl)-1-propan-2-ylurea is sourced from PubChem (CID 76911457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).