N-(3-cyanopropyl)-2,3,4-trimethoxybenzamide

C14H18N2O4 — CID 62667011

IUPACN-(3-cyanopropyl)-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCCC#N)c(OC)c1OC
InChIInChI=1S/C14H18N2O4/c1-18-11-7-6-10(12(19-2)13(11)20-3)14(17)16-9-5-4-8-15/h6-7H,4-5,9H2,1-3H3,(H,16,17)
InChIKeyRJIUWVNRNMZQMR-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.75
Rot. Bonds7

About N-(3-cyanopropyl)-2,3,4-trimethoxybenzamide

N-(3-cyanopropyl)-2,3,4-trimethoxybenzamide (PubChem CID 62667011) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is N-(3-cyanopropyl)-2,3,4-trimethoxybenzamide.

Molecular Properties

Compound NameN-(3-cyanopropyl)-2,3,4-trimethoxybenzamide
PubChem CID62667011
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC NameN-(3-cyanopropyl)-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCCC#N)c(OC)c1OC
InChIInChI=1S/C14H18N2O4/c1-18-11-7-6-10(12(19-2)13(11)20-3)14(17)16-9-5-4-8-15/h6-7H,4-5,9H2,1-3H3,(H,16,17)
InChIKeyRJIUWVNRNMZQMR-UHFFFAOYSA-N
XLogP1.75
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-2,3,4-trimethoxybenzamide
CID 55023434
2,3,4-trimethoxy-N-nonylbenzamide
CID 46549952
N-(3-cyanopropyl)-2,6-dimethoxybenzamide
CID 62666063
N-[(2S)-2-hydroxypropyl]-2,3,4-trimethoxybenzamide
CID 83030336
N-[3-(cyclopropylmethoxy)propyl]-2,3,4-trimethoxybenzamide
CID 46613320
2,3,4-trimethoxy-N-(2-sulfamoylethyl)benzamide
CID 61068031
N-(4-hydroxybutyl)-2,3-dimethoxybenzamide
CID 106843372
N-(3-hydroxypropyl)-2,4-dimethoxy-3-methylbenzamide
CID 98016459
N-(3-iodopropyl)-2,3-dimethoxybenzamide
CID 114504514
N-(3-cyanopropyl)-2-hydroxy-5-methoxybenzamide
CID 62668483
2,3,4-trimethoxy-N-prop-2-enylbenzamide
CID 7971428
4-methoxy-N-[3-(methylamino)propyl]naphthalene-1-carboxamide
CID 119431564

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanopropyl)-2,3,4-trimethoxybenzamide?
The IUPAC name of N-(3-cyanopropyl)-2,3,4-trimethoxybenzamide (CID 62667011) is N-(3-cyanopropyl)-2,3,4-trimethoxybenzamide.
What is the SMILES notation for N-(3-cyanopropyl)-2,3,4-trimethoxybenzamide?
The canonical SMILES for N-(3-cyanopropyl)-2,3,4-trimethoxybenzamide is COc1ccc(C(=O)NCCCC#N)c(OC)c1OC.
What is the InChIKey of N-(3-cyanopropyl)-2,3,4-trimethoxybenzamide?
The InChIKey is RJIUWVNRNMZQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-18-11-7-6-10(12(19-2)13(11)20-3)14(17)16-9-5-4-8-15/h6-7H,4-5,9H2,1-3H3,(H,16,17).
What are the key properties of N-(3-cyanopropyl)-2,3,4-trimethoxybenzamide?
N-(3-cyanopropyl)-2,3,4-trimethoxybenzamide has a molecular weight of 278.31 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanopropyl)-2,3,4-trimethoxybenzamide is sourced from PubChem (CID 62667011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).