N-(3-cyanopropyl)-3,5-dimethoxybenzamide

C13H16N2O3 — CID 62668308

IUPACN-(3-cyanopropyl)-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCCCC#N)c1
InChIInChI=1S/C13H16N2O3/c1-17-11-7-10(8-12(9-11)18-2)13(16)15-6-4-3-5-14/h7-9H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyWXVAFYPPRNJZJO-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.74
Rot. Bonds6

About N-(3-cyanopropyl)-3,5-dimethoxybenzamide

N-(3-cyanopropyl)-3,5-dimethoxybenzamide (PubChem CID 62668308) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is N-(3-cyanopropyl)-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-(3-cyanopropyl)-3,5-dimethoxybenzamide
PubChem CID62668308
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC NameN-(3-cyanopropyl)-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCCCC#N)c1
InChIInChI=1S/C13H16N2O3/c1-17-11-7-10(8-12(9-11)18-2)13(16)15-6-4-3-5-14/h7-9H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyWXVAFYPPRNJZJO-UHFFFAOYSA-N
XLogP1.74
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3,5-dimethoxybenzoyl)amino]butyl]-3,5-dimethoxybenzamide
CID 2933573
N-[3-[bis(2-cyanoethyl)amino]-3-oxopropyl]-3,5-dimethoxybenzamide
CID 17191785
N-(4-chloropentyl)-3,5-dimethoxybenzamide
CID 106130065
3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62663294
N-(3-cyanopropyl)-2-hydroxy-5-methoxybenzamide
CID 62668483
N-[2-[(3,5-dimethoxybenzoyl)amino]ethyl]-3,5-dihydroxybenzamide
CID 108539471
N-ethyl-3,5-dimethoxybenzamide
CID 4286127
N-(2-aminooxyethyl)-3,5-dimethoxybenzamide
CID 92931838
4-[(3,5-dimethoxybenzoyl)amino]-2-hydroxybutanoic acid
CID 107832382
4-[(3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid
CID 80539032
N-(3-cyanopropyl)-2,6-dimethoxybenzamide
CID 62666063
N-(3-cyanopropyl)benzamide
CID 62666234

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanopropyl)-3,5-dimethoxybenzamide?
The IUPAC name of N-(3-cyanopropyl)-3,5-dimethoxybenzamide (CID 62668308) is N-(3-cyanopropyl)-3,5-dimethoxybenzamide.
What is the SMILES notation for N-(3-cyanopropyl)-3,5-dimethoxybenzamide?
The canonical SMILES for N-(3-cyanopropyl)-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NCCCC#N)c1.
What is the InChIKey of N-(3-cyanopropyl)-3,5-dimethoxybenzamide?
The InChIKey is WXVAFYPPRNJZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-17-11-7-10(8-12(9-11)18-2)13(16)15-6-4-3-5-14/h7-9H,3-4,6H2,1-2H3,(H,15,16).
What are the key properties of N-(3-cyanopropyl)-3,5-dimethoxybenzamide?
N-(3-cyanopropyl)-3,5-dimethoxybenzamide has a molecular weight of 248.28 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanopropyl)-3,5-dimethoxybenzamide is sourced from PubChem (CID 62668308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).