N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-propoxybenzamide

C15H21N3O3 — CID 77039305

IUPACN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(C(N)=NO)C2CC2)c1
InChIInChI=1S/C15H21N3O3/c1-2-8-21-12-5-3-4-11(9-12)15(19)17-13(10-6-7-10)14(16)18-20/h3-5,9-10,13,20H,2,6-8H2,1H3,(H2,16,18)(H,17,19)
InChIKeyDOCBMSFQCRPBMF-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.73
Rot. Bonds7

About N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-propoxybenzamide

N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-propoxybenzamide (PubChem CID 77039305) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-propoxybenzamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-propoxybenzamide
PubChem CID77039305
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC NameN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(C(N)=NO)C2CC2)c1
InChIInChI=1S/C15H21N3O3/c1-2-8-21-12-5-3-4-11(9-12)15(19)17-13(10-6-7-10)14(16)18-20/h3-5,9-10,13,20H,2,6-8H2,1H3,(H2,16,18)(H,17,19)
InChIKeyDOCBMSFQCRPBMF-UHFFFAOYSA-N
XLogP1.73
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-bromobenzamide
CID 77039302
N-(2-amino-1-cyclopentylethyl)-3-propoxybenzamide
CID 106737605
N-(3-oxobutan-2-yl)-3-propoxybenzamide
CID 64996689
[(3R)-3-cyclohexyl-3-[(3-propoxybenzoyl)amino]propyl] 3-propoxybenzoate
CID 97027974
N-propan-2-yl-3-[(3-propoxybenzoyl)amino]benzamide
CID 17197490
N-(1-amino-1-hydroxyiminopropan-2-yl)-N-methyl-3-propoxybenzamide
CID 76977885
N-(1-amino-1-hydroxyiminopentan-2-yl)-3-propan-2-yloxybenzamide
CID 76977889
2-[(3-propoxybenzoyl)amino]butanoic acid
CID 62920008
N-cyclohexyl-3-propoxybenzamide
CID 4960053
N-[4-(propan-2-ylcarbamoyl)phenyl]-3-propoxybenzamide
CID 26157621
3-propoxybenzamide
CID 22311435
3-propoxy-N-[2-[(3-propoxybenzoyl)amino]ethyl]benzamide
CID 4960567

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-propoxybenzamide?
The IUPAC name of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-propoxybenzamide (CID 77039305) is N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-propoxybenzamide.
What is the SMILES notation for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-propoxybenzamide?
The canonical SMILES for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-propoxybenzamide is CCCOc1cccc(C(=O)NC(C(N)=NO)C2CC2)c1.
What is the InChIKey of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-propoxybenzamide?
The InChIKey is DOCBMSFQCRPBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-2-8-21-12-5-3-4-11(9-12)15(19)17-13(10-6-7-10)14(16)18-20/h3-5,9-10,13,20H,2,6-8H2,1H3,(H2,16,18)(H,17,19).
What are the key properties of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-propoxybenzamide?
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-propoxybenzamide has a molecular weight of 291.35 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-3-propoxybenzamide is sourced from PubChem (CID 77039305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).