N-(4-amino-4-hydroxyiminobutyl)-3-propan-2-yloxybenzamide

C14H21N3O3 — CID 76977754

IUPACN-(4-amino-4-hydroxyiminobutyl)-3-propan-2-yloxybenzamide
SMILESCC(C)Oc1cccc(C(=O)NCCCC(N)=NO)c1
InChIInChI=1S/C14H21N3O3/c1-10(2)20-12-6-3-5-11(9-12)14(18)16-8-4-7-13(15)17-19/h3,5-6,9-10,19H,4,7-8H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyMQLMWFDEZNTAST-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.73
Rot. Bonds7

About N-(4-amino-4-hydroxyiminobutyl)-3-propan-2-yloxybenzamide

N-(4-amino-4-hydroxyiminobutyl)-3-propan-2-yloxybenzamide (PubChem CID 76977754) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-(4-amino-4-hydroxyiminobutyl)-3-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-(4-amino-4-hydroxyiminobutyl)-3-propan-2-yloxybenzamide
PubChem CID76977754
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-(4-amino-4-hydroxyiminobutyl)-3-propan-2-yloxybenzamide
SMILESCC(C)Oc1cccc(C(=O)NCCCC(N)=NO)c1
InChIInChI=1S/C14H21N3O3/c1-10(2)20-12-6-3-5-11(9-12)14(18)16-8-4-7-13(15)17-19/h3,5-6,9-10,19H,4,7-8H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyMQLMWFDEZNTAST-UHFFFAOYSA-N
XLogP1.73
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-chloropentyl)-3-propan-2-yloxybenzamide
CID 106130049
N-hex-5-ynyl-3-propan-2-yloxybenzamide
CID 114158546
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3-propan-2-yloxybenzamide
CID 76977901
N-[3-(2-chloroethoxy)propyl]-3-propan-2-yloxybenzamide
CID 106307036
N-(4-amino-4-hydroxyiminobutyl)pyridine-3-carboxamide
CID 76947453
N-(2-amino-2-hydroxyiminoethyl)-N-propan-2-yl-3-propan-2-yloxybenzamide
CID 77044882
3-butan-2-yloxy-N-[3-[(3-butan-2-yloxybenzoyl)amino]propyl]benzamide
CID 17150561
N-(4-amino-4-hydroxyiminobutyl)-4-methylbenzamide
CID 76947565
N-(5-amino-5-hydroxyiminopentyl)-3,4-dimethylbenzamide
CID 77036912
N-(5-amino-5-hydroxyiminopentyl)-3-hydroxy-4-methoxybenzamide
CID 79733246
N-[(4E)-4-amino-4-hydroxyiminobutyl]-2-oxo-1H-pyridine-4-carboxamide
CID 114039851
N-(5-amino-5-hydroxyiminopentyl)-4-(difluoromethoxy)benzamide
CID 77036856

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-hydroxyiminobutyl)-3-propan-2-yloxybenzamide?
The IUPAC name of N-(4-amino-4-hydroxyiminobutyl)-3-propan-2-yloxybenzamide (CID 76977754) is N-(4-amino-4-hydroxyiminobutyl)-3-propan-2-yloxybenzamide.
What is the SMILES notation for N-(4-amino-4-hydroxyiminobutyl)-3-propan-2-yloxybenzamide?
The canonical SMILES for N-(4-amino-4-hydroxyiminobutyl)-3-propan-2-yloxybenzamide is CC(C)Oc1cccc(C(=O)NCCCC(N)=NO)c1.
What is the InChIKey of N-(4-amino-4-hydroxyiminobutyl)-3-propan-2-yloxybenzamide?
The InChIKey is MQLMWFDEZNTAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10(2)20-12-6-3-5-11(9-12)14(18)16-8-4-7-13(15)17-19/h3,5-6,9-10,19H,4,7-8H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of N-(4-amino-4-hydroxyiminobutyl)-3-propan-2-yloxybenzamide?
N-(4-amino-4-hydroxyiminobutyl)-3-propan-2-yloxybenzamide has a molecular weight of 279.34 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-(4-amino-4-hydroxyiminobutyl)-3-propan-2-yloxybenzamide is sourced from PubChem (CID 76977754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).