N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3-dimethylbenzamide

C15H21N3O2 — CID 76911641

IUPACN-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)N(CCC(N)=NO)C2CC2)c1C
InChIInChI=1S/C15H21N3O2/c1-10-4-3-5-13(11(10)2)15(19)18(12-6-7-12)9-8-14(16)17-20/h3-5,12,20H,6-9H2,1-2H3,(H2,16,17)
InChIKeyKSJPVECDVAEKKW-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.04
Rot. Bonds5

About N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3-dimethylbenzamide

N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3-dimethylbenzamide (PubChem CID 76911641) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3-dimethylbenzamide
PubChem CID76911641
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)N(CCC(N)=NO)C2CC2)c1C
InChIInChI=1S/C15H21N3O2/c1-10-4-3-5-13(11(10)2)15(19)18(12-6-7-12)9-8-14(16)17-20/h3-5,12,20H,6-9H2,1-2H3,(H2,16,17)
InChIKeyKSJPVECDVAEKKW-UHFFFAOYSA-N
XLogP2.04
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.04
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3-dimethylbenzamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3-dimethylbenzamide (CID 76911641) is N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3-dimethylbenzamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3-dimethylbenzamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3-dimethylbenzamide is Cc1cccc(C(=O)N(CCC(N)=NO)C2CC2)c1C.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3-dimethylbenzamide?
The InChIKey is KSJPVECDVAEKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-10-4-3-5-13(11(10)2)15(19)18(12-6-7-12)9-8-14(16)17-20/h3-5,12,20H,6-9H2,1-2H3,(H2,16,17).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3-dimethylbenzamide?
N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3-dimethylbenzamide has a molecular weight of 275.35 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyiminopropyl)-N-cyclopropyl-2,3-dimethylbenzamide is sourced from PubChem (CID 76911641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).