N-(3-amino-3-hydroxyiminopropyl)-4-ethyl-N-propan-2-ylbenzamide

C15H23N3O2 — CID 76911411

IUPACN-(3-amino-3-hydroxyiminopropyl)-4-ethyl-N-propan-2-ylbenzamide
SMILESCCc1ccc(C(=O)N(CCC(N)=NO)C(C)C)cc1
InChIInChI=1S/C15H23N3O2/c1-4-12-5-7-13(8-6-12)15(19)18(11(2)3)10-9-14(16)17-20/h5-8,11,20H,4,9-10H2,1-3H3,(H2,16,17)
InChIKeyHYIJTOUWQFNAIE-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.24
Rot. Bonds6

About N-(3-amino-3-hydroxyiminopropyl)-4-ethyl-N-propan-2-ylbenzamide

N-(3-amino-3-hydroxyiminopropyl)-4-ethyl-N-propan-2-ylbenzamide (PubChem CID 76911411) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-4-ethyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-4-ethyl-N-propan-2-ylbenzamide
PubChem CID76911411
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-4-ethyl-N-propan-2-ylbenzamide
SMILESCCc1ccc(C(=O)N(CCC(N)=NO)C(C)C)cc1
InChIInChI=1S/C15H23N3O2/c1-4-12-5-7-13(8-6-12)15(19)18(11(2)3)10-9-14(16)17-20/h5-8,11,20H,4,9-10H2,1-3H3,(H2,16,17)
InChIKeyHYIJTOUWQFNAIE-UHFFFAOYSA-N
XLogP2.24
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.24
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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Related Compounds

3-[(4-ethylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76929898
N-(2-chloroethyl)-4-ethyl-N-propan-2-ylbenzamide
CID 63393513
N-(3-amino-3-hydroxyiminopropyl)-3-ethyl-N-propan-2-ylthiophene-2-carboxamide
CID 79975897
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2,6-dihydroxy-N-propan-2-ylbenzamide
CID 107690844
N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-yl-1H-pyrazole-4-carboxamide
CID 76983737
N-(3-amino-3-hydroxyiminopropyl)-5-chloro-2-fluoro-N-propan-2-ylbenzamide
CID 76911446
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-bromo-N-propan-2-ylthiophene-2-carboxamide
CID 54996374
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-ethyl-1-methyl-N-propan-2-ylpyrazole-4-carboxamide
CID 102811123
N-(2-amino-2-hydroxyiminoethyl)-4-fluoro-N-propan-2-ylbenzamide
CID 77044558
N-[(3E)-3-amino-3-hydroxyiminopropyl]-4-chloro-N-methylbenzamide
CID 6249988
1-(3-amino-3-hydroxyiminopropyl)-3-(4-chlorophenyl)-1-propan-2-ylurea
CID 76911457
N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-ylpyrazine-2-carboxamide
CID 76937040

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-4-ethyl-N-propan-2-ylbenzamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-4-ethyl-N-propan-2-ylbenzamide (CID 76911411) is N-(3-amino-3-hydroxyiminopropyl)-4-ethyl-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-4-ethyl-N-propan-2-ylbenzamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-4-ethyl-N-propan-2-ylbenzamide is CCc1ccc(C(=O)N(CCC(N)=NO)C(C)C)cc1.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-4-ethyl-N-propan-2-ylbenzamide?
The InChIKey is HYIJTOUWQFNAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-4-12-5-7-13(8-6-12)15(19)18(11(2)3)10-9-14(16)17-20/h5-8,11,20H,4,9-10H2,1-3H3,(H2,16,17).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-4-ethyl-N-propan-2-ylbenzamide?
N-(3-amino-3-hydroxyiminopropyl)-4-ethyl-N-propan-2-ylbenzamide has a molecular weight of 277.37 g/mol, XLogP of 2.24, 6 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)-4-ethyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 76911411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).