N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide;azane;hydrochloride

C23H26Cl2N6O4 — CID 162306640

IUPACN-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide;azane;hydrochloride
SMILESCl.N.[H]/N=C(\N)c1ccc(CNC(=O)c2cc(Cl)cc(OCc3cccnc3)c2)c(OCC(N)=O)c1
InChIInChI=1S/C23H22ClN5O4.ClH.H3N/c24-18-6-17(7-19(9-18)32-12-14-2-1-5-28-10-14)23(31)29-11-16-4-3-15(22(26)27)8-20(16)33-13-21(25)30;;/h1-10H,11-13H2,(H2,25,30)(H3,26,27)(H,29,31);1H;1H3
InChIKeyWFVJGEPUTUYPNO-UHFFFAOYSA-N
MW521.41 g/mol
LogP2.98
Rot. Bonds10

About N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide;azane;hydrochloride

N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide;azane;hydrochloride (PubChem CID 162306640) has the molecular formula C23H26Cl2N6O4 and a molecular weight of 521.41 g/mol. Its IUPAC name is N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide;azane;hydrochloride.

Molecular Properties

Compound NameN-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide;azane;hydrochloride
PubChem CID162306640
Molecular FormulaC23H26Cl2N6O4
Molecular Weight521.41 g/mol
Exact Mass520.14
IUPAC NameN-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide;azane;hydrochloride
SMILESCl.N.[H]/N=C(\N)c1ccc(CNC(=O)c2cc(Cl)cc(OCc3cccnc3)c2)c(OCC(N)=O)c1
InChIInChI=1S/C23H22ClN5O4.ClH.H3N/c24-18-6-17(7-19(9-18)32-12-14-2-1-5-28-10-14)23(31)29-11-16-4-3-15(22(26)27)8-20(16)33-13-21(25)30;;/h1-10H,11-13H2,(H2,25,30)(H3,26,27)(H,29,31);1H;1H3
InChIKeyWFVJGEPUTUYPNO-UHFFFAOYSA-N
XLogP2.98
TPSA188.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.41
LogP ≤ 52.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide
CID 11691882
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-pyridin-2-ylbenzamide
CID 58654008
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]benzamide;hydrochloride
CID 69342794
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
(2S)-N-[[4-carbamimidoyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide;hydrochloride
CID 69290928
4-(pyridin-3-ylmethoxy)benzenecarboximidamide;dihydrochloride
CID 47002329
N-[(2-chlorophenyl)methyl]-3-(pyridin-3-ylmethoxy)benzamide
CID 55772208
3-methoxy-5-(pyridin-3-ylmethoxy)benzenecarboximidamide
CID 103567747
3-fluoro-4-(pyridin-3-ylmethoxy)benzenecarboximidamide
CID 82253424
2-[4-(pyridin-3-ylmethoxy)phenoxy]acetamide
CID 47294468
N-[(4-chloro-2-ethoxyphenyl)methyl]-2-pyridin-3-ylacetamide
CID 75387696

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide;azane;hydrochloride?
The IUPAC name of N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide;azane;hydrochloride (CID 162306640) is N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide;azane;hydrochloride.
What is the SMILES notation for N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide;azane;hydrochloride?
The canonical SMILES for N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide;azane;hydrochloride is Cl.N.[H]/N=C(\N)c1ccc(CNC(=O)c2cc(Cl)cc(OCc3cccnc3)c2)c(OCC(N)=O)c1.
What is the InChIKey of N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide;azane;hydrochloride?
The InChIKey is WFVJGEPUTUYPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O4.ClH.H3N/c24-18-6-17(7-19(9-18)32-12-14-2-1-5-28-10-14)23(31)29-11-16-4-3-15(22(26)27)8-20(16)33-13-21(25)30;;/h1-10H,11-13H2,(H2,25,30)(H3,26,27)(H,29,31);1H;1H3.
What are the key properties of N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide;azane;hydrochloride?
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide;azane;hydrochloride has a molecular weight of 521.41 g/mol, XLogP of 2.98, 10 rotatable bonds, 5 hydrogen bond donors, and 7 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-3-ylmethoxy)benzamide;azane;hydrochloride is sourced from PubChem (CID 162306640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).