3-chloro-N-[[4-cyano-2-[[2-oxo-2-(pyridin-2-ylamino)ethyl]amino]phenyl]methyl]benzamide

C22H18ClN5O2 — CID 58654024

IUPAC3-chloro-N-[[4-cyano-2-[[2-oxo-2-(pyridin-2-ylamino)ethyl]amino]phenyl]methyl]benzamide
SMILESN#Cc1ccc(CNC(=O)c2cccc(Cl)c2)c(NCC(=O)Nc2ccccn2)c1
InChIInChI=1S/C22H18ClN5O2/c23-18-5-3-4-16(11-18)22(30)27-13-17-8-7-15(12-24)10-19(17)26-14-21(29)28-20-6-1-2-9-25-20/h1-11,26H,13-14H2,(H,27,30)(H,25,28,29)
InChIKeyHMEDGFVCRUBQMY-UHFFFAOYSA-N
MW419.87 g/mol
LogP3.59
Rot. Bonds7

About 3-chloro-N-[[4-cyano-2-[[2-oxo-2-(pyridin-2-ylamino)ethyl]amino]phenyl]methyl]benzamide

3-chloro-N-[[4-cyano-2-[[2-oxo-2-(pyridin-2-ylamino)ethyl]amino]phenyl]methyl]benzamide (PubChem CID 58654024) has the molecular formula C22H18ClN5O2 and a molecular weight of 419.87 g/mol. Its IUPAC name is 3-chloro-N-[[4-cyano-2-[[2-oxo-2-(pyridin-2-ylamino)ethyl]amino]phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-cyano-2-[[2-oxo-2-(pyridin-2-ylamino)ethyl]amino]phenyl]methyl]benzamide
PubChem CID58654024
Molecular FormulaC22H18ClN5O2
Molecular Weight419.87 g/mol
Exact Mass419.11
IUPAC Name3-chloro-N-[[4-cyano-2-[[2-oxo-2-(pyridin-2-ylamino)ethyl]amino]phenyl]methyl]benzamide
SMILESN#Cc1ccc(CNC(=O)c2cccc(Cl)c2)c(NCC(=O)Nc2ccccn2)c1
InChIInChI=1S/C22H18ClN5O2/c23-18-5-3-4-16(11-18)22(30)27-13-17-8-7-15(12-24)10-19(17)26-14-21(29)28-20-6-1-2-9-25-20/h1-11,26H,13-14H2,(H,27,30)(H,25,28,29)
InChIKeyHMEDGFVCRUBQMY-UHFFFAOYSA-N
XLogP3.59
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-chloro-N-[[4-cyano-2-[[2-oxo-2-(pyridin-2-ylamino)ethyl]amino]phenyl]methyl]benzamide with MolForge

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Related Compounds

2-[2-[[(3-chlorobenzoyl)amino]methyl]-5-cyanoanilino]acetic acid
CID 58654095
3-chloro-N-[2-(3-cyanoanilino)-2-oxoethyl]benzamide
CID 9245643
3-chloro-N-(5-cyano-2-methylphenyl)benzamide
CID 47475839
N-(4-chloro-2-pyridinyl)-3-cyanobenzamide
CID 108797461
N-[(2-chlorophenyl)methyl]-2-(3-cyanoanilino)pyridine-4-carboxamide
CID 109170782
3-chloro-N-[2-[(3-hydroxy-2-pyridinyl)amino]-2-oxoethyl]benzamide
CID 30161822
3-chloro-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]benzamide
CID 110714398
N-[(4-cyano-2-hydroxyphenyl)methyl]-4-fluoro-3-methylbenzamide
CID 58653870
2-chloro-4-[(3-cyanobenzoyl)amino]-N-(pyridin-2-ylmethyl)benzamide
CID 87001678
3-chloro-N-[5-(3-cyanoanilino)-2-pyridinyl]benzamide
CID 113037181
3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzamide
CID 63359606
3-cyano-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzamide
CID 51082279

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-cyano-2-[[2-oxo-2-(pyridin-2-ylamino)ethyl]amino]phenyl]methyl]benzamide?
The IUPAC name of 3-chloro-N-[[4-cyano-2-[[2-oxo-2-(pyridin-2-ylamino)ethyl]amino]phenyl]methyl]benzamide (CID 58654024) is 3-chloro-N-[[4-cyano-2-[[2-oxo-2-(pyridin-2-ylamino)ethyl]amino]phenyl]methyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[4-cyano-2-[[2-oxo-2-(pyridin-2-ylamino)ethyl]amino]phenyl]methyl]benzamide?
The canonical SMILES for 3-chloro-N-[[4-cyano-2-[[2-oxo-2-(pyridin-2-ylamino)ethyl]amino]phenyl]methyl]benzamide is N#Cc1ccc(CNC(=O)c2cccc(Cl)c2)c(NCC(=O)Nc2ccccn2)c1.
What is the InChIKey of 3-chloro-N-[[4-cyano-2-[[2-oxo-2-(pyridin-2-ylamino)ethyl]amino]phenyl]methyl]benzamide?
The InChIKey is HMEDGFVCRUBQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2/c23-18-5-3-4-16(11-18)22(30)27-13-17-8-7-15(12-24)10-19(17)26-14-21(29)28-20-6-1-2-9-25-20/h1-11,26H,13-14H2,(H,27,30)(H,25,28,29).
What are the key properties of 3-chloro-N-[[4-cyano-2-[[2-oxo-2-(pyridin-2-ylamino)ethyl]amino]phenyl]methyl]benzamide?
3-chloro-N-[[4-cyano-2-[[2-oxo-2-(pyridin-2-ylamino)ethyl]amino]phenyl]methyl]benzamide has a molecular weight of 419.87 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-cyano-2-[[2-oxo-2-(pyridin-2-ylamino)ethyl]amino]phenyl]methyl]benzamide is sourced from PubChem (CID 58654024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).