N-(13-amino-13-hydroxyiminotridec-5-enyl)-N-propan-2-ylheptanamide

C23H45N3O2 — CID 123690894

IUPACN-(13-amino-13-hydroxyiminotridec-5-enyl)-N-propan-2-ylheptanamide
SMILESCCCCCCC(=O)N(CCCCC=CCCCCCCC(N)=NO)C(C)C
InChIInChI=1S/C23H45N3O2/c1-4-5-6-16-19-23(27)26(21(2)3)20-17-14-12-10-8-7-9-11-13-15-18-22(24)25-28/h8,10,21,28H,4-7,9,11-20H2,1-3H3,(H2,24,25)
InChIKeyQRMRQJAEGWZMBP-UHFFFAOYSA-N
MW395.63 g/mol
LogP6.01
Rot. Bonds18

About N-(13-amino-13-hydroxyiminotridec-5-enyl)-N-propan-2-ylheptanamide

N-(13-amino-13-hydroxyiminotridec-5-enyl)-N-propan-2-ylheptanamide (PubChem CID 123690894) has the molecular formula C23H45N3O2 and a molecular weight of 395.63 g/mol. Its IUPAC name is N-(13-amino-13-hydroxyiminotridec-5-enyl)-N-propan-2-ylheptanamide.

Molecular Properties

Compound NameN-(13-amino-13-hydroxyiminotridec-5-enyl)-N-propan-2-ylheptanamide
PubChem CID123690894
Molecular FormulaC23H45N3O2
Molecular Weight395.63 g/mol
Exact Mass395.35
IUPAC NameN-(13-amino-13-hydroxyiminotridec-5-enyl)-N-propan-2-ylheptanamide
SMILESCCCCCCC(=O)N(CCCCC=CCCCCCCC(N)=NO)C(C)C
InChIInChI=1S/C23H45N3O2/c1-4-5-6-16-19-23(27)26(21(2)3)20-17-14-12-10-8-7-9-11-13-15-18-22(24)25-28/h8,10,21,28H,4-7,9,11-20H2,1-3H3,(H2,24,25)
InChIKeyQRMRQJAEGWZMBP-UHFFFAOYSA-N
XLogP6.01
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-3-hydroxyiminopropyl)-N-propan-2-yldecanamide
CID 77069041
N-(2-amino-2-hydroxyiminoethyl)-N-propan-2-yloctanamide
CID 77044667
2-[[(Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoyl]amino]acetic acid
CID 66556285
N-(13-iminotetradec-5-enyl)-N-propan-2-ylheptanamide
CID 123699210
14-[hexanoyl(propan-2-yl)amino]tetradeca-5,8,11-trienamide
CID 75984794
N-tetradecyl-N-undecyloctadec-9-enamide
CID 173113706
N'-(13-amino-13-hydroxyiminotridec-5-enyl)-N-butyloxamide
CID 123406959
N-(3-amino-3-hydroxyiminopropyl)-N-(2-methylpropyl)nonanamide
CID 77069051
N-(3-amino-3-hydroxyiminopropyl)-N-methylnonanamide
CID 77069088
N-(2-bromoethyl)-N-propan-2-ylnonanamide
CID 80665371
(2S)-2-[2-carboxyethyl(octadec-9-enoyl)amino]propanoic acid
CID 54276023
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyloctanamide
CID 54992414

Frequently Asked Questions

What is the IUPAC name of N-(13-amino-13-hydroxyiminotridec-5-enyl)-N-propan-2-ylheptanamide?
The IUPAC name of N-(13-amino-13-hydroxyiminotridec-5-enyl)-N-propan-2-ylheptanamide (CID 123690894) is N-(13-amino-13-hydroxyiminotridec-5-enyl)-N-propan-2-ylheptanamide.
What is the SMILES notation for N-(13-amino-13-hydroxyiminotridec-5-enyl)-N-propan-2-ylheptanamide?
The canonical SMILES for N-(13-amino-13-hydroxyiminotridec-5-enyl)-N-propan-2-ylheptanamide is CCCCCCC(=O)N(CCCCC=CCCCCCCC(N)=NO)C(C)C.
What is the InChIKey of N-(13-amino-13-hydroxyiminotridec-5-enyl)-N-propan-2-ylheptanamide?
The InChIKey is QRMRQJAEGWZMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N3O2/c1-4-5-6-16-19-23(27)26(21(2)3)20-17-14-12-10-8-7-9-11-13-15-18-22(24)25-28/h8,10,21,28H,4-7,9,11-20H2,1-3H3,(H2,24,25).
What are the key properties of N-(13-amino-13-hydroxyiminotridec-5-enyl)-N-propan-2-ylheptanamide?
N-(13-amino-13-hydroxyiminotridec-5-enyl)-N-propan-2-ylheptanamide has a molecular weight of 395.63 g/mol, XLogP of 6.01, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(13-amino-13-hydroxyiminotridec-5-enyl)-N-propan-2-ylheptanamide is sourced from PubChem (CID 123690894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).