2-chloro-4-[2-(3-cyanophenoxy)ethylamino]benzamide

C16H14ClN3O2 — CID 71998009

IUPAC2-chloro-4-[2-(3-cyanophenoxy)ethylamino]benzamide
SMILESN#Cc1cccc(OCCNc2ccc(C(N)=O)c(Cl)c2)c1
InChIInChI=1S/C16H14ClN3O2/c17-15-9-12(4-5-14(15)16(19)21)20-6-7-22-13-3-1-2-11(8-13)10-18/h1-5,8-9,20H,6-7H2,(H2,19,21)
InChIKeyHDBTYBYWGOVLSR-UHFFFAOYSA-N
MW315.76 g/mol
LogP2.80
Rot. Bonds6

About 2-chloro-4-[2-(3-cyanophenoxy)ethylamino]benzamide

2-chloro-4-[2-(3-cyanophenoxy)ethylamino]benzamide (PubChem CID 71998009) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 2-chloro-4-[2-(3-cyanophenoxy)ethylamino]benzamide.

Molecular Properties

Compound Name2-chloro-4-[2-(3-cyanophenoxy)ethylamino]benzamide
PubChem CID71998009
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name2-chloro-4-[2-(3-cyanophenoxy)ethylamino]benzamide
SMILESN#Cc1cccc(OCCNc2ccc(C(N)=O)c(Cl)c2)c1
InChIInChI=1S/C16H14ClN3O2/c17-15-9-12(4-5-14(15)16(19)21)20-6-7-22-13-3-1-2-11(8-13)10-18/h1-5,8-9,20H,6-7H2,(H2,19,21)
InChIKeyHDBTYBYWGOVLSR-UHFFFAOYSA-N
XLogP2.80
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[2-(2-fluorophenoxy)ethylamino]benzamide
CID 47027239
4-[3-(2-aminoethoxy)anilino]-2-chlorobenzamide
CID 63120956
2-[4-[2-(3-cyanophenoxy)ethylamino]phenyl]-N,N-dimethylacetamide
CID 71997885
2-chloro-N-[3-(3-cyanophenoxy)propyl]acetamide
CID 118436983
N-[2-(3-cyanophenoxy)ethyl]acetamide
CID 176934412
2-chloro-4-[(3-ethoxyphenyl)methylamino]benzamide
CID 60874084
2-bromo-N-[2-(3-cyanophenoxy)ethyl]acetamide
CID 68829328
2-chloro-4-[(4-cyanothiophen-2-yl)methylamino]benzamide
CID 79613768
3-[2-(tert-butylamino)ethoxy]benzonitrile
CID 60981282
2-chloro-4-[2-(4-methoxyphenoxy)ethylamino]-N-methylbenzamide
CID 47064308
3-[2-(3-chlorophenoxy)ethoxy]benzonitrile
CID 43213521
3-chloro-4-fluoro-N-(2-phenoxyethyl)aniline
CID 39365277

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(3-cyanophenoxy)ethylamino]benzamide?
The IUPAC name of 2-chloro-4-[2-(3-cyanophenoxy)ethylamino]benzamide (CID 71998009) is 2-chloro-4-[2-(3-cyanophenoxy)ethylamino]benzamide.
What is the SMILES notation for 2-chloro-4-[2-(3-cyanophenoxy)ethylamino]benzamide?
The canonical SMILES for 2-chloro-4-[2-(3-cyanophenoxy)ethylamino]benzamide is N#Cc1cccc(OCCNc2ccc(C(N)=O)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-4-[2-(3-cyanophenoxy)ethylamino]benzamide?
The InChIKey is HDBTYBYWGOVLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c17-15-9-12(4-5-14(15)16(19)21)20-6-7-22-13-3-1-2-11(8-13)10-18/h1-5,8-9,20H,6-7H2,(H2,19,21).
What are the key properties of 2-chloro-4-[2-(3-cyanophenoxy)ethylamino]benzamide?
2-chloro-4-[2-(3-cyanophenoxy)ethylamino]benzamide has a molecular weight of 315.76 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(3-cyanophenoxy)ethylamino]benzamide is sourced from PubChem (CID 71998009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).