1-(3-amino-3-hydroxyiminopropyl)-3-(3-chloro-4-methylphenyl)-1-propan-2-ylurea

C14H21ClN4O2 — CID 76911557

IUPAC1-(3-amino-3-hydroxyiminopropyl)-3-(3-chloro-4-methylphenyl)-1-propan-2-ylurea
SMILESCc1ccc(NC(=O)N(CCC(N)=NO)C(C)C)cc1Cl
InChIInChI=1S/C14H21ClN4O2/c1-9(2)19(7-6-13(16)18-21)14(20)17-11-5-4-10(3)12(15)8-11/h4-5,8-9,21H,6-7H2,1-3H3,(H2,16,18)(H,17,20)
InChIKeyONAJQLCAHCOXFJ-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.03
Rot. Bonds5

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

1-(3-amino-3-hydroxyiminopropyl)-3-(3-chloro-4-methylphenyl)-1-propan-2-ylurea (PubChem CID 76911557) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is 1-(3-amino-3-hydroxyiminopropyl)-3-(3-chloro-4-methylphenyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name1-(3-amino-3-hydroxyiminopropyl)-3-(3-chloro-4-methylphenyl)-1-propan-2-ylurea
PubChem CID76911557
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Name1-(3-amino-3-hydroxyiminopropyl)-3-(3-chloro-4-methylphenyl)-1-propan-2-ylurea
SMILESCc1ccc(NC(=O)N(CCC(N)=NO)C(C)C)cc1Cl
InChIInChI=1S/C14H21ClN4O2/c1-9(2)19(7-6-13(16)18-21)14(20)17-11-5-4-10(3)12(15)8-11/h4-5,8-9,21H,6-7H2,1-3H3,(H2,16,18)(H,17,20)
InChIKeyONAJQLCAHCOXFJ-UHFFFAOYSA-N
XLogP3.03
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.03
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-(4-chlorophenyl)-1-propan-2-ylurea
CID 76911457
methyl 2-[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]acetate
CID 60970548
3-(3-chloro-4-methylphenyl)-1-[[(1R,2S)-2-methylcyclopropyl]methyl]-1-propan-2-ylurea
CID 95776861
3-(3-chloro-4-methylphenyl)-1-[[(1S,2R)-2-methylcyclopropyl]methyl]-1-propan-2-ylurea
CID 95776864
2-methyl-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid
CID 63653539
5-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653024
1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(3,4-dichlorophenyl)urea
CID 76911712
1-(3-amino-3-sulfanylidenepropyl)-3-(3-chlorophenyl)-1-propan-2-ylurea
CID 54998142
N-(3-amino-3-hydroxyiminopropyl)-5-chloro-2-fluoro-N-propan-2-ylbenzamide
CID 76911446
4-amino-N-(3-chloro-4-methylphenyl)pentanamide;hydrochloride
CID 120558654
2-amino-N-(3-chloro-4-methylphenyl)propanamide
CID 24694047
1-benzyl-3-(3-chloro-4-methylphenyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
CID 95772231

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-hydroxyiminopropyl)-3-(3-chloro-4-methylphenyl)-1-propan-2-ylurea?
The IUPAC name of 1-(3-amino-3-hydroxyiminopropyl)-3-(3-chloro-4-methylphenyl)-1-propan-2-ylurea (CID 76911557) is 1-(3-amino-3-hydroxyiminopropyl)-3-(3-chloro-4-methylphenyl)-1-propan-2-ylurea.
What is the SMILES notation for 1-(3-amino-3-hydroxyiminopropyl)-3-(3-chloro-4-methylphenyl)-1-propan-2-ylurea?
The canonical SMILES for 1-(3-amino-3-hydroxyiminopropyl)-3-(3-chloro-4-methylphenyl)-1-propan-2-ylurea is Cc1ccc(NC(=O)N(CCC(N)=NO)C(C)C)cc1Cl.
What is the InChIKey of 1-(3-amino-3-hydroxyiminopropyl)-3-(3-chloro-4-methylphenyl)-1-propan-2-ylurea?
The InChIKey is ONAJQLCAHCOXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-9(2)19(7-6-13(16)18-21)14(20)17-11-5-4-10(3)12(15)8-11/h4-5,8-9,21H,6-7H2,1-3H3,(H2,16,18)(H,17,20).
What are the key properties of 1-(3-amino-3-hydroxyiminopropyl)-3-(3-chloro-4-methylphenyl)-1-propan-2-ylurea?
1-(3-amino-3-hydroxyiminopropyl)-3-(3-chloro-4-methylphenyl)-1-propan-2-ylurea has a molecular weight of 312.80 g/mol, XLogP of 3.03, 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-(3-chloro-4-methylphenyl)-1-propan-2-ylurea is sourced from PubChem (CID 76911557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).