1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(3,4-dichlorophenyl)urea

C13H16Cl2N4O2 — CID 76911712

IUPAC1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(3,4-dichlorophenyl)urea
SMILESNC(CCN(C(=O)Nc1ccc(Cl)c(Cl)c1)C1CC1)=NO
InChIInChI=1S/C13H16Cl2N4O2/c14-10-4-1-8(7-11(10)15)17-13(20)19(9-2-3-9)6-5-12(16)18-21/h1,4,7,9,21H,2-3,5-6H2,(H2,16,18)(H,17,20)
InChIKeyPCLOOHNLIKXMFF-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.13
Rot. Bonds5

About 1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(3,4-dichlorophenyl)urea

1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(3,4-dichlorophenyl)urea (PubChem CID 76911712) has the molecular formula C13H16Cl2N4O2 and a molecular weight of 331.20 g/mol. Its IUPAC name is 1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(3,4-dichlorophenyl)urea
PubChem CID76911712
Molecular FormulaC13H16Cl2N4O2
Molecular Weight331.20 g/mol
Exact Mass330.07
IUPAC Name1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(3,4-dichlorophenyl)urea
SMILESNC(CCN(C(=O)Nc1ccc(Cl)c(Cl)c1)C1CC1)=NO
InChIInChI=1S/C13H16Cl2N4O2/c14-10-4-1-8(7-11(10)15)17-13(20)19(9-2-3-9)6-5-12(16)18-21/h1,4,7,9,21H,2-3,5-6H2,(H2,16,18)(H,17,20)
InChIKeyPCLOOHNLIKXMFF-UHFFFAOYSA-N
XLogP3.13
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.13
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-[(3E)-3-amino-3-hydroxyiminopropyl]-3-(3,4-dichlorophenyl)urea
CID 55102675
1-(2-amino-2-hydroxyiminoethyl)-3-(3,4-dichlorophenyl)-1-ethylurea
CID 76929020
3-[(3-chloro-4-methoxyphenyl)carbamoyl-cyclopropylamino]propanoic acid
CID 61182925
1-(3-amino-3-hydroxyiminopropyl)-3-(3-chloro-4-methylphenyl)-1-propan-2-ylurea
CID 76911557
N-[(3E)-3-amino-3-hydroxyiminopropyl]-N-cyclopropylpyridine-4-carboxamide
CID 54997157
3-[3-chloro-4-(dimethylamino)phenyl]-1-cyclopropyl-1-(2-hydroxyethyl)urea
CID 111437751
N-(3-amino-3-hydroxyiminopropyl)-2-(4-chlorophenyl)-N-cyclopropylacetamide
CID 76911867
1-butyl-3-(3,4-dichlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 97098518
1-butyl-3-(3,4-dichlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 97098519
3-(3,4-dichlorophenyl)-1,1-dimethylurea;1,1-dimethylurea
CID 175137173
(2E)-2-amino-N-(3,4-dichlorophenyl)-2-hydroxyiminoacetamide
CID 53274929
2-chloro-4-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]benzoic acid
CID 102865423

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(3,4-dichlorophenyl)urea (CID 76911712) is 1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(3,4-dichlorophenyl)urea is NC(CCN(C(=O)Nc1ccc(Cl)c(Cl)c1)C1CC1)=NO.
What is the InChIKey of 1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(3,4-dichlorophenyl)urea?
The InChIKey is PCLOOHNLIKXMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4O2/c14-10-4-1-8(7-11(10)15)17-13(20)19(9-2-3-9)6-5-12(16)18-21/h1,4,7,9,21H,2-3,5-6H2,(H2,16,18)(H,17,20).
What are the key properties of 1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(3,4-dichlorophenyl)urea?
1-(3-amino-3-hydroxyiminopropyl)-1-cyclopropyl-3-(3,4-dichlorophenyl)urea has a molecular weight of 331.20 g/mol, XLogP of 3.13, 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)-1-cyclopropyl-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 76911712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).