N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-5-hydroxy-N-phenylbenzamide;hydrochloride

C24H24Cl2N4O4 — CID 69346698

IUPACN-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-5-hydroxy-N-phenylbenzamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CN(C(=O)c2cc(O)cc(Cl)c2)c2ccccc2)c(OCC(=O)NC)c1
InChIInChI=1S/C24H23ClN4O4.ClH/c1-28-22(31)14-33-21-11-15(23(26)27)7-8-16(21)13-29(19-5-3-2-4-6-19)24(32)17-9-18(25)12-20(30)10-17;/h2-12,30H,13-14H2,1H3,(H3,26,27)(H,28,31);1H
InChIKeyXYEIGKJAAUSWCY-UHFFFAOYSA-N
MW503.39 g/mol
LogP3.72
Rot. Bonds8

About N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-5-hydroxy-N-phenylbenzamide;hydrochloride

N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-5-hydroxy-N-phenylbenzamide;hydrochloride (PubChem CID 69346698) has the molecular formula C24H24Cl2N4O4 and a molecular weight of 503.39 g/mol. Its IUPAC name is N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-5-hydroxy-N-phenylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-5-hydroxy-N-phenylbenzamide;hydrochloride
PubChem CID69346698
Molecular FormulaC24H24Cl2N4O4
Molecular Weight503.39 g/mol
Exact Mass502.12
IUPAC NameN-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-5-hydroxy-N-phenylbenzamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CN(C(=O)c2cc(O)cc(Cl)c2)c2ccccc2)c(OCC(=O)NC)c1
InChIInChI=1S/C24H23ClN4O4.ClH/c1-28-22(31)14-33-21-11-15(23(26)27)7-8-16(21)13-29(19-5-3-2-4-6-19)24(32)17-9-18(25)12-20(30)10-17;/h2-12,30H,13-14H2,1H3,(H3,26,27)(H,28,31);1H
InChIKeyXYEIGKJAAUSWCY-UHFFFAOYSA-N
XLogP3.72
TPSA128.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.39
LogP ≤ 53.72
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

2-[5-carbamimidoyl-2-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 143196886
N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-4-fluoro-5-methylbenzamide
CID 143196880
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]benzamide;hydrochloride
CID 69342794
N-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide
CID 58653977
2-[[2-[5-carbamimidoyl-2-[[[3-chloro-5-(2-methoxyethoxy)benzoyl]amino]methyl]phenoxy]acetyl]amino]acetic acid
CID 58653987
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-pyridin-2-ylbenzamide
CID 58654008
N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-chloro-3-[(4-fluorophenoxy)methyl]-4-methylcyclohexa-1,5-diene-1-carboxamide
CID 163998913
(2S)-N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide
CID 69290122
4-[[2-[(N-acetyl-3-chloroanilino)methyl]-5-carbamimidoylanilino]methyl]benzamide
CID 69342759
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide;azane;hydrochloride
CID 162306640
3-carbamimidoyl-N-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-phenylbenzamide
CID 22716905
2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]-N-methylacetamide
CID 155532278

Frequently Asked Questions

What is the IUPAC name of N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-5-hydroxy-N-phenylbenzamide;hydrochloride?
The IUPAC name of N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-5-hydroxy-N-phenylbenzamide;hydrochloride (CID 69346698) is N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-5-hydroxy-N-phenylbenzamide;hydrochloride.
What is the SMILES notation for N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-5-hydroxy-N-phenylbenzamide;hydrochloride?
The canonical SMILES for N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-5-hydroxy-N-phenylbenzamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CN(C(=O)c2cc(O)cc(Cl)c2)c2ccccc2)c(OCC(=O)NC)c1.
What is the InChIKey of N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-5-hydroxy-N-phenylbenzamide;hydrochloride?
The InChIKey is XYEIGKJAAUSWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4.ClH/c1-28-22(31)14-33-21-11-15(23(26)27)7-8-16(21)13-29(19-5-3-2-4-6-19)24(32)17-9-18(25)12-20(30)10-17;/h2-12,30H,13-14H2,1H3,(H3,26,27)(H,28,31);1H.
What are the key properties of N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-5-hydroxy-N-phenylbenzamide;hydrochloride?
N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-5-hydroxy-N-phenylbenzamide;hydrochloride has a molecular weight of 503.39 g/mol, XLogP of 3.72, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-5-hydroxy-N-phenylbenzamide;hydrochloride is sourced from PubChem (CID 69346698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).