N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]naphthalene-1-carboxamide

C21H17N3O2 — CID 108923199

IUPACN-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]naphthalene-1-carboxamide
SMILESN#CCC(=O)Nc1ccc(CNC(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C21H17N3O2/c22-13-12-20(25)24-17-10-8-15(9-11-17)14-23-21(26)19-7-3-5-16-4-1-2-6-18(16)19/h1-11H,12,14H2,(H,23,26)(H,24,25)
InChIKeyDZWCHXBJCCTCKQ-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.62
Rot. Bonds5

About N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]naphthalene-1-carboxamide

N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]naphthalene-1-carboxamide (PubChem CID 108923199) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]naphthalene-1-carboxamide
PubChem CID108923199
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC NameN-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]naphthalene-1-carboxamide
SMILESN#CCC(=O)Nc1ccc(CNC(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C21H17N3O2/c22-13-12-20(25)24-17-10-8-15(9-11-17)14-23-21(26)19-7-3-5-16-4-1-2-6-18(16)19/h1-11H,12,14H2,(H,23,26)(H,24,25)
InChIKeyDZWCHXBJCCTCKQ-UHFFFAOYSA-N
XLogP3.62
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-2-hydroxybenzamide
CID 108923117
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-2-sulfanylbenzamide
CID 108923213
N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-sulfanylbenzamide
CID 108923212
N-[4-[(carbamoylamino)methyl]phenyl]-2-cyanoacetamide
CID 168523403
N-[[4-(hydroxycarbamoyl)phenyl]methyl]naphthalene-1-carboxamide
CID 10125717
tert-butyl N-[3-[4-[(naphthalene-1-carbonylamino)methyl]anilino]-3-oxopropyl]carbamate
CID 108920522
2-cyano-N-[4-[[(2-cyclopentylacetyl)amino]methyl]phenyl]acetamide
CID 108923367
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethylbenzamide
CID 108923285
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4,5-trimethoxybenzamide
CID 108923065
N-[(4-sulfamoylphenyl)methyl]naphthalene-1-carboxamide
CID 4125317
2-cyano-N-[4-[[[2-(4-ethoxyphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108923197

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]naphthalene-1-carboxamide?
The IUPAC name of N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]naphthalene-1-carboxamide (CID 108923199) is N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]naphthalene-1-carboxamide is N#CCC(=O)Nc1ccc(CNC(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]naphthalene-1-carboxamide?
The InChIKey is DZWCHXBJCCTCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c22-13-12-20(25)24-17-10-8-15(9-11-17)14-23-21(26)19-7-3-5-16-4-1-2-6-18(16)19/h1-11H,12,14H2,(H,23,26)(H,24,25).
What are the key properties of N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]naphthalene-1-carboxamide?
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]naphthalene-1-carboxamide has a molecular weight of 343.39 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]naphthalene-1-carboxamide is sourced from PubChem (CID 108923199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).