4-amino-N-(2-chloro-4-cyanophenyl)oxane-4-carboxamide

C13H14ClN3O2 — CID 107808130

IUPAC4-amino-N-(2-chloro-4-cyanophenyl)oxane-4-carboxamide
SMILESN#Cc1ccc(NC(=O)C2(N)CCOCC2)c(Cl)c1
InChIInChI=1S/C13H14ClN3O2/c14-10-7-9(8-15)1-2-11(10)17-12(18)13(16)3-5-19-6-4-13/h1-2,7H,3-6,16H2,(H,17,18)
InChIKeyJPXMNHFSQZMWKT-UHFFFAOYSA-N
MW279.73 g/mol
LogP1.66
Rot. Bonds2

About 4-amino-N-(2-chloro-4-cyanophenyl)oxane-4-carboxamide

4-amino-N-(2-chloro-4-cyanophenyl)oxane-4-carboxamide (PubChem CID 107808130) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 4-amino-N-(2-chloro-4-cyanophenyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-(2-chloro-4-cyanophenyl)oxane-4-carboxamide
PubChem CID107808130
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name4-amino-N-(2-chloro-4-cyanophenyl)oxane-4-carboxamide
SMILESN#Cc1ccc(NC(=O)C2(N)CCOCC2)c(Cl)c1
InChIInChI=1S/C13H14ClN3O2/c14-10-7-9(8-15)1-2-11(10)17-12(18)13(16)3-5-19-6-4-13/h1-2,7H,3-6,16H2,(H,17,18)
InChIKeyJPXMNHFSQZMWKT-UHFFFAOYSA-N
XLogP1.66
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(2,4-dichlorophenyl)oxolane-3-carboxamide
CID 64892685
N-(4-acetamido-3-chlorophenyl)-4-aminooxane-4-carboxamide
CID 115293893
1-(aminomethyl)-N-(2-chloro-4-cyanophenyl)cyclobutane-1-carboxamide
CID 107808093
4-amino-N-(2-cyanophenyl)oxane-4-carboxamide
CID 113280537
4-amino-N-(2,3-dichlorophenyl)oxane-4-carboxamide
CID 115293616
4-amino-N-(5-carbamoyl-2-chlorophenyl)oxane-4-carboxamide
CID 115293838
4-amino-N-(2-chloro-4,5-dimethoxyphenyl)oxane-4-carboxamide
CID 115293932
1-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 81179376
4-amino-N-(2,4-dibromophenyl)oxane-4-carboxamide
CID 113280618
2-[(4-aminooxane-4-carbonyl)amino]-4-chlorobenzoic acid
CID 115294490
1-[(2-chloro-4-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 107809312
3-amino-N-(2-cyano-4-fluorophenyl)oxolane-3-carboxamide
CID 82016621

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-chloro-4-cyanophenyl)oxane-4-carboxamide?
The IUPAC name of 4-amino-N-(2-chloro-4-cyanophenyl)oxane-4-carboxamide (CID 107808130) is 4-amino-N-(2-chloro-4-cyanophenyl)oxane-4-carboxamide.
What is the SMILES notation for 4-amino-N-(2-chloro-4-cyanophenyl)oxane-4-carboxamide?
The canonical SMILES for 4-amino-N-(2-chloro-4-cyanophenyl)oxane-4-carboxamide is N#Cc1ccc(NC(=O)C2(N)CCOCC2)c(Cl)c1.
What is the InChIKey of 4-amino-N-(2-chloro-4-cyanophenyl)oxane-4-carboxamide?
The InChIKey is JPXMNHFSQZMWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c14-10-7-9(8-15)1-2-11(10)17-12(18)13(16)3-5-19-6-4-13/h1-2,7H,3-6,16H2,(H,17,18).
What are the key properties of 4-amino-N-(2-chloro-4-cyanophenyl)oxane-4-carboxamide?
4-amino-N-(2-chloro-4-cyanophenyl)oxane-4-carboxamide has a molecular weight of 279.73 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-chloro-4-cyanophenyl)oxane-4-carboxamide is sourced from PubChem (CID 107808130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).