N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-pyridin-2-ylbenzamide

C22H20ClN5O3 — CID 58654008

IUPACN-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-pyridin-2-ylbenzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cc(Cl)cc(-c3ccccn3)c2)c(OCC(N)=O)c1
InChIInChI=1S/C22H20ClN5O3/c23-17-8-15(18-3-1-2-6-27-18)7-16(9-17)22(30)28-11-14-5-4-13(21(25)26)10-19(14)31-12-20(24)29/h1-10H,11-12H2,(H2,24,29)(H3,25,26)(H,28,30)
InChIKeyKFYPLDMWMSTNFB-UHFFFAOYSA-N
MW437.89 g/mol
LogP2.48
Rot. Bonds8

About N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-pyridin-2-ylbenzamide

N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-pyridin-2-ylbenzamide (PubChem CID 58654008) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-pyridin-2-ylbenzamide.

Molecular Properties

Compound NameN-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-pyridin-2-ylbenzamide
PubChem CID58654008
Molecular FormulaC22H20ClN5O3
Molecular Weight437.89 g/mol
Exact Mass437.13
IUPAC NameN-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-pyridin-2-ylbenzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cc(Cl)cc(-c3ccccn3)c2)c(OCC(N)=O)c1
InChIInChI=1S/C22H20ClN5O3/c23-17-8-15(18-3-1-2-6-27-18)7-16(9-17)22(30)28-11-14-5-4-13(21(25)26)10-19(14)31-12-20(24)29/h1-10H,11-12H2,(H2,24,29)(H3,25,26)(H,28,30)
InChIKeyKFYPLDMWMSTNFB-UHFFFAOYSA-N
XLogP2.48
TPSA144.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]benzamide;hydrochloride
CID 69342794
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide
CID 11691882
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide;azane;hydrochloride
CID 162306640
2-[[2-[5-carbamimidoyl-2-[[[3-chloro-5-(2-methoxyethoxy)benzoyl]amino]methyl]phenoxy]acetyl]amino]acetic acid
CID 58653987
N-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide
CID 58653977
N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-4-fluoro-5-methylbenzamide
CID 143196880
N-[[4-carbamimidoyl-2-(2-hydroxyethylamino)phenyl]methyl]-3-chloro-5-hydroxybenzamide
CID 58654086
2-[5-carbamimidoyl-2-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 143196886
2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide
CID 87951271
acetic acid;N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-2-ethoxy-2-(4-methyl-1,3-dioxoisoindol-2-yl)acetamide
CID 11237829
N-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide
CID 58653927
N-[(2-chloro-3-pyridinyl)methyl]benzamide
CID 90812537

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-pyridin-2-ylbenzamide?
The IUPAC name of N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-pyridin-2-ylbenzamide (CID 58654008) is N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-pyridin-2-ylbenzamide.
What is the SMILES notation for N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-pyridin-2-ylbenzamide?
The canonical SMILES for N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-pyridin-2-ylbenzamide is [H]/N=C(\N)c1ccc(CNC(=O)c2cc(Cl)cc(-c3ccccn3)c2)c(OCC(N)=O)c1.
What is the InChIKey of N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-pyridin-2-ylbenzamide?
The InChIKey is KFYPLDMWMSTNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c23-17-8-15(18-3-1-2-6-27-18)7-16(9-17)22(30)28-11-14-5-4-13(21(25)26)10-19(14)31-12-20(24)29/h1-10H,11-12H2,(H2,24,29)(H3,25,26)(H,28,30).
What are the key properties of N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-pyridin-2-ylbenzamide?
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-pyridin-2-ylbenzamide has a molecular weight of 437.89 g/mol, XLogP of 2.48, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-pyridin-2-ylbenzamide is sourced from PubChem (CID 58654008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).