ethyl-[3-[(4-formylbenzoyl)amino]-2-hydroxypropyl]-dimethylazanium

C15H23N2O3+ — CID 59916955

IUPACethyl-[3-[(4-formylbenzoyl)amino]-2-hydroxypropyl]-dimethylazanium
SMILESCC[N+](C)(C)CC(O)CNC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C15H22N2O3/c1-4-17(2,3)10-14(19)9-16-15(20)13-7-5-12(11-18)6-8-13/h5-8,11,14,19H,4,9-10H2,1-3H3/p+1
InChIKeyVLLMEIHGPASMQG-UHFFFAOYSA-O
MW279.36 g/mol
LogP0.69
Rot. Bonds7

About ethyl-[3-[(4-formylbenzoyl)amino]-2-hydroxypropyl]-dimethylazanium

ethyl-[3-[(4-formylbenzoyl)amino]-2-hydroxypropyl]-dimethylazanium (PubChem CID 59916955) has the molecular formula C15H23N2O3+ and a molecular weight of 279.36 g/mol. Its IUPAC name is ethyl-[3-[(4-formylbenzoyl)amino]-2-hydroxypropyl]-dimethylazanium.

Molecular Properties

Compound Nameethyl-[3-[(4-formylbenzoyl)amino]-2-hydroxypropyl]-dimethylazanium
PubChem CID59916955
Molecular FormulaC15H23N2O3+
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Nameethyl-[3-[(4-formylbenzoyl)amino]-2-hydroxypropyl]-dimethylazanium
SMILESCC[N+](C)(C)CC(O)CNC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C15H22N2O3/c1-4-17(2,3)10-14(19)9-16-15(20)13-7-5-12(11-18)6-8-13/h5-8,11,14,19H,4,9-10H2,1-3H3/p+1
InChIKeyVLLMEIHGPASMQG-UHFFFAOYSA-O
XLogP0.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-formyl-N-[[(4-formylbenzoyl)amino]methyl]benzamide
CID 88940421
N-butyl-4-formylbenzamide
CID 118474745
N-(2-ethyl-2-hydroxybutyl)-4-formylbenzamide
CID 111463479
4-formyl-N-octylbenzamide
CID 59691779
4-formyl-N-tricosylbenzamide
CID 166066746
4-formyl-N-(2-hydroxy-2,3-dimethylpentyl)benzamide
CID 111463682
ethane;methyl 4-formylbenzoate
CID 91069506
4-(4-formylphenyl)-N-(1-hydroxyethyl)benzamide
CID 174408230
4-ethyl-N-(2-hydroxy-4-methylpentyl)benzamide
CID 113258694
N-(2,3-dihydroxypropyl)-4-ethoxybenzamide
CID 66176423
2-[(4-formylbenzoyl)amino]ethanesulfonic acid
CID 15250596
N-(2-hydroxypentyl)-4-(propan-2-yloxymethyl)benzamide
CID 115700661

Frequently Asked Questions

What is the IUPAC name of ethyl-[3-[(4-formylbenzoyl)amino]-2-hydroxypropyl]-dimethylazanium?
The IUPAC name of ethyl-[3-[(4-formylbenzoyl)amino]-2-hydroxypropyl]-dimethylazanium (CID 59916955) is ethyl-[3-[(4-formylbenzoyl)amino]-2-hydroxypropyl]-dimethylazanium.
What is the SMILES notation for ethyl-[3-[(4-formylbenzoyl)amino]-2-hydroxypropyl]-dimethylazanium?
The canonical SMILES for ethyl-[3-[(4-formylbenzoyl)amino]-2-hydroxypropyl]-dimethylazanium is CC[N+](C)(C)CC(O)CNC(=O)c1ccc(C=O)cc1.
What is the InChIKey of ethyl-[3-[(4-formylbenzoyl)amino]-2-hydroxypropyl]-dimethylazanium?
The InChIKey is VLLMEIHGPASMQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H22N2O3/c1-4-17(2,3)10-14(19)9-16-15(20)13-7-5-12(11-18)6-8-13/h5-8,11,14,19H,4,9-10H2,1-3H3/p+1.
What are the key properties of ethyl-[3-[(4-formylbenzoyl)amino]-2-hydroxypropyl]-dimethylazanium?
ethyl-[3-[(4-formylbenzoyl)amino]-2-hydroxypropyl]-dimethylazanium has a molecular weight of 279.36 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[3-[(4-formylbenzoyl)amino]-2-hydroxypropyl]-dimethylazanium is sourced from PubChem (CID 59916955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).