N-benzyl-N-(2-cyanoethyl)-4-heptoxybenzamide

C24H30N2O2 — CID 43911723

IUPACN-benzyl-N-(2-cyanoethyl)-4-heptoxybenzamide
SMILESCCCCCCCOc1ccc(C(=O)N(CCC#N)Cc2ccccc2)cc1
InChIInChI=1S/C24H30N2O2/c1-2-3-4-5-9-19-28-23-15-13-22(14-16-23)24(27)26(18-10-17-25)20-21-11-7-6-8-12-21/h6-8,11-16H,2-5,9-10,18-20H2,1H3
InChIKeySAGIMYZQVBBRSW-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.59
Rot. Bonds12

About N-benzyl-N-(2-cyanoethyl)-4-heptoxybenzamide

N-benzyl-N-(2-cyanoethyl)-4-heptoxybenzamide (PubChem CID 43911723) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-benzyl-N-(2-cyanoethyl)-4-heptoxybenzamide.

Molecular Properties

Compound NameN-benzyl-N-(2-cyanoethyl)-4-heptoxybenzamide
PubChem CID43911723
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC NameN-benzyl-N-(2-cyanoethyl)-4-heptoxybenzamide
SMILESCCCCCCCOc1ccc(C(=O)N(CCC#N)Cc2ccccc2)cc1
InChIInChI=1S/C24H30N2O2/c1-2-3-4-5-9-19-28-23-15-13-22(14-16-23)24(27)26(18-10-17-25)20-21-11-7-6-8-12-21/h6-8,11-16H,2-5,9-10,18-20H2,1H3
InChIKeySAGIMYZQVBBRSW-UHFFFAOYSA-N
XLogP5.59
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(2-cyanoethyl)-4-pentoxybenzamide
CID 43911706
N-benzyl-N-(2-cyanoethyl)-4-ethoxybenzamide
CID 43911691
N-benzyl-N-(2-cyanoethyl)-4-phenylmethoxybenzamide
CID 43911737
N-benzyl-N-(2-cyanoethyl)-4-(2-methylpropoxy)benzamide
CID 43911709
N-benzyl-N-[2-[benzyl-(4-propoxybenzoyl)amino]ethyl]-4-propoxybenzamide
CID 4939619
3-butoxy-N-(2-cyanoethyl)-N-(2-phenylethyl)benzamide
CID 54790506
N-benzyl-N-(2-cyanoethyl)-3-ethoxybenzamide
CID 43911736
N-benzyl-3-bromo-N-(2-cyanoethyl)-4-ethoxybenzamide
CID 43911773
N-benzyl-N-(2-cyanoethyl)-3-phenylmethoxybenzamide
CID 43911798
N,N-bis(2-cyanoethyl)-4-(phenoxymethyl)benzamide
CID 78796248
N-benzyl-4-butoxy-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 5126774
ethyl 3-[benzyl-(4-propoxybenzoyl)amino]propanoate
CID 43910678

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-cyanoethyl)-4-heptoxybenzamide?
The IUPAC name of N-benzyl-N-(2-cyanoethyl)-4-heptoxybenzamide (CID 43911723) is N-benzyl-N-(2-cyanoethyl)-4-heptoxybenzamide.
What is the SMILES notation for N-benzyl-N-(2-cyanoethyl)-4-heptoxybenzamide?
The canonical SMILES for N-benzyl-N-(2-cyanoethyl)-4-heptoxybenzamide is CCCCCCCOc1ccc(C(=O)N(CCC#N)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-N-(2-cyanoethyl)-4-heptoxybenzamide?
The InChIKey is SAGIMYZQVBBRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-2-3-4-5-9-19-28-23-15-13-22(14-16-23)24(27)26(18-10-17-25)20-21-11-7-6-8-12-21/h6-8,11-16H,2-5,9-10,18-20H2,1H3.
What are the key properties of N-benzyl-N-(2-cyanoethyl)-4-heptoxybenzamide?
N-benzyl-N-(2-cyanoethyl)-4-heptoxybenzamide has a molecular weight of 378.52 g/mol, XLogP of 5.59, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-cyanoethyl)-4-heptoxybenzamide is sourced from PubChem (CID 43911723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).