3-amino-N-[[2-(2-amino-2-oxoethoxy)-4-cyanophenyl]methyl]-5-chloro-4-fluorobenzamide

C17H14ClFN4O3 — CID 58654038

IUPAC3-amino-N-[[2-(2-amino-2-oxoethoxy)-4-cyanophenyl]methyl]-5-chloro-4-fluorobenzamide
SMILESN#Cc1ccc(CNC(=O)c2cc(N)c(F)c(Cl)c2)c(OCC(N)=O)c1
InChIInChI=1S/C17H14ClFN4O3/c18-12-4-11(5-13(21)16(12)19)17(25)23-7-10-2-1-9(6-20)3-14(10)26-8-15(22)24/h1-5H,7-8,21H2,(H2,22,24)(H,23,25)
InChIKeyCMQAIXUIEFLIFC-UHFFFAOYSA-N
MW376.78 g/mol
LogP1.73
Rot. Bonds6

About 3-amino-N-[[2-(2-amino-2-oxoethoxy)-4-cyanophenyl]methyl]-5-chloro-4-fluorobenzamide

3-amino-N-[[2-(2-amino-2-oxoethoxy)-4-cyanophenyl]methyl]-5-chloro-4-fluorobenzamide (PubChem CID 58654038) has the molecular formula C17H14ClFN4O3 and a molecular weight of 376.78 g/mol. Its IUPAC name is 3-amino-N-[[2-(2-amino-2-oxoethoxy)-4-cyanophenyl]methyl]-5-chloro-4-fluorobenzamide.

Molecular Properties

Compound Name3-amino-N-[[2-(2-amino-2-oxoethoxy)-4-cyanophenyl]methyl]-5-chloro-4-fluorobenzamide
PubChem CID58654038
Molecular FormulaC17H14ClFN4O3
Molecular Weight376.78 g/mol
Exact Mass376.07
IUPAC Name3-amino-N-[[2-(2-amino-2-oxoethoxy)-4-cyanophenyl]methyl]-5-chloro-4-fluorobenzamide
SMILESN#Cc1ccc(CNC(=O)c2cc(N)c(F)c(Cl)c2)c(OCC(N)=O)c1
InChIInChI=1S/C17H14ClFN4O3/c18-12-4-11(5-13(21)16(12)19)17(25)23-7-10-2-1-9(6-20)3-14(10)26-8-15(22)24/h1-5H,7-8,21H2,(H2,22,24)(H,23,25)
InChIKeyCMQAIXUIEFLIFC-UHFFFAOYSA-N
XLogP1.73
TPSA131.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.78
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(2-amino-2-oxoethoxy)-4-cyanophenyl]methyl]-3-fluorobenzamide
CID 58653948
3-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-methoxybenzamide
CID 58654018
3-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2,4-difluorobenzamide
CID 58653945
N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-4-fluoro-5-methylbenzamide
CID 143196880
[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylcarbamic acid
CID 154365722
5-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(methylamino)benzamide
CID 58654000
ethyl 2-[2-[[[3-[benzyl(methylsulfonyl)amino]-5-chlorobenzoyl]amino]methyl]-5-cyanophenoxy]acetate
CID 69342178
2,6-dichloro-N-[(4-cyano-2-fluorophenyl)methyl]benzamide
CID 63359520
N-[(4-cyano-2-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide
CID 63359657
3-(2-amino-2-oxoethoxy)-N-[(2-chlorophenyl)methyl]benzamide
CID 35558245
N-[(2-chloro-4-cyanophenyl)methyl]-6-(2-chlorophenyl)pyridine-3-carboxamide
CID 24742926
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]benzamide;hydrochloride
CID 69342794

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[2-(2-amino-2-oxoethoxy)-4-cyanophenyl]methyl]-5-chloro-4-fluorobenzamide?
The IUPAC name of 3-amino-N-[[2-(2-amino-2-oxoethoxy)-4-cyanophenyl]methyl]-5-chloro-4-fluorobenzamide (CID 58654038) is 3-amino-N-[[2-(2-amino-2-oxoethoxy)-4-cyanophenyl]methyl]-5-chloro-4-fluorobenzamide.
What is the SMILES notation for 3-amino-N-[[2-(2-amino-2-oxoethoxy)-4-cyanophenyl]methyl]-5-chloro-4-fluorobenzamide?
The canonical SMILES for 3-amino-N-[[2-(2-amino-2-oxoethoxy)-4-cyanophenyl]methyl]-5-chloro-4-fluorobenzamide is N#Cc1ccc(CNC(=O)c2cc(N)c(F)c(Cl)c2)c(OCC(N)=O)c1.
What is the InChIKey of 3-amino-N-[[2-(2-amino-2-oxoethoxy)-4-cyanophenyl]methyl]-5-chloro-4-fluorobenzamide?
The InChIKey is CMQAIXUIEFLIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O3/c18-12-4-11(5-13(21)16(12)19)17(25)23-7-10-2-1-9(6-20)3-14(10)26-8-15(22)24/h1-5H,7-8,21H2,(H2,22,24)(H,23,25).
What are the key properties of 3-amino-N-[[2-(2-amino-2-oxoethoxy)-4-cyanophenyl]methyl]-5-chloro-4-fluorobenzamide?
3-amino-N-[[2-(2-amino-2-oxoethoxy)-4-cyanophenyl]methyl]-5-chloro-4-fluorobenzamide has a molecular weight of 376.78 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[2-(2-amino-2-oxoethoxy)-4-cyanophenyl]methyl]-5-chloro-4-fluorobenzamide is sourced from PubChem (CID 58654038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).