N-(cyanomethyl)-N-cyclopropyl-3,4,5-trimethoxybenzamide

C15H18N2O4 — CID 47796126

IUPACN-(cyanomethyl)-N-cyclopropyl-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N(CC#N)C2CC2)cc(OC)c1OC
InChIInChI=1S/C15H18N2O4/c1-19-12-8-10(9-13(20-2)14(12)21-3)15(18)17(7-6-16)11-4-5-11/h8-9,11H,4-5,7H2,1-3H3
InChIKeyXTQKVFLVWJLKSN-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.84
Rot. Bonds6

About N-(cyanomethyl)-N-cyclopropyl-3,4,5-trimethoxybenzamide

N-(cyanomethyl)-N-cyclopropyl-3,4,5-trimethoxybenzamide (PubChem CID 47796126) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-(cyanomethyl)-N-cyclopropyl-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-cyclopropyl-3,4,5-trimethoxybenzamide
PubChem CID47796126
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC NameN-(cyanomethyl)-N-cyclopropyl-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N(CC#N)C2CC2)cc(OC)c1OC
InChIInChI=1S/C15H18N2O4/c1-19-12-8-10(9-13(20-2)14(12)21-3)15(18)17(7-6-16)11-4-5-11/h8-9,11H,4-5,7H2,1-3H3
InChIKeyXTQKVFLVWJLKSN-UHFFFAOYSA-N
XLogP1.84
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopropyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 94718590
N-cyclopropyl-N-(2-hydroxyethyl)-3,4,5-trimethoxybenzamide
CID 43576979
N-(2-cyanoethyl)-N-cyclopropyl-3-methoxy-4-methylbenzamide
CID 54982144
4-bromo-N-(cyanomethyl)-N-cyclopentyl-2-methoxybenzamide
CID 78997563
3,4,5-trimethoxy-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119530647
N-cyclopropyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]benzamide
CID 113095969
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3,4,5-trimethoxybenzamide
CID 39313525
N,N-bis[(2S)-butan-2-yl]-3,4,5-trimethoxybenzamide
CID 40584793
2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-cyclopropylamino]acetic acid
CID 119195213
N-cyclopropyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]acetamide
CID 113095956
N-(furan-2-ylmethyl)-3,4,5-trimethoxy-N-(oxan-4-yl)benzamide
CID 121131308

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-cyclopropyl-3,4,5-trimethoxybenzamide?
The IUPAC name of N-(cyanomethyl)-N-cyclopropyl-3,4,5-trimethoxybenzamide (CID 47796126) is N-(cyanomethyl)-N-cyclopropyl-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-(cyanomethyl)-N-cyclopropyl-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-(cyanomethyl)-N-cyclopropyl-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N(CC#N)C2CC2)cc(OC)c1OC.
What is the InChIKey of N-(cyanomethyl)-N-cyclopropyl-3,4,5-trimethoxybenzamide?
The InChIKey is XTQKVFLVWJLKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-19-12-8-10(9-13(20-2)14(12)21-3)15(18)17(7-6-16)11-4-5-11/h8-9,11H,4-5,7H2,1-3H3.
What are the key properties of N-(cyanomethyl)-N-cyclopropyl-3,4,5-trimethoxybenzamide?
N-(cyanomethyl)-N-cyclopropyl-3,4,5-trimethoxybenzamide has a molecular weight of 290.32 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-cyclopropyl-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 47796126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).