ethyl 4-[(E)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethenyl]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzoate;hydrochloride

C31H36ClN5O4 — CID 162319925

IUPACethyl 4-[(E)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethenyl]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(/C=C/c2cccc(C(N)=NO)c2)c(NC(=O)c2ccc(N3CCCN(C)CC3)cc2)c1.Cl
InChIInChI=1S/C31H35N5O4.ClH/c1-3-40-31(38)26-11-10-23(9-8-22-6-4-7-25(20-22)29(32)34-39)28(21-26)33-30(37)24-12-14-27(15-13-24)36-17-5-16-35(2)18-19-36;/h4,6-15,20-21,39H,3,5,16-19H2,1-2H3,(H2,32,34)(H,33,37);1H/b9-8+;
InChIKeyONMKBDCUPDYNGZ-HRNDJLQDSA-N
MW578.11 g/mol
LogP4.94
Rot. Bonds8

About ethyl 4-[(E)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethenyl]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzoate;hydrochloride

ethyl 4-[(E)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethenyl]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzoate;hydrochloride (PubChem CID 162319925) has the molecular formula C31H36ClN5O4 and a molecular weight of 578.11 g/mol. Its IUPAC name is ethyl 4-[(E)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethenyl]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[(E)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethenyl]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzoate;hydrochloride
PubChem CID162319925
Molecular FormulaC31H36ClN5O4
Molecular Weight578.11 g/mol
Exact Mass577.25
IUPAC Nameethyl 4-[(E)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethenyl]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(/C=C/c2cccc(C(N)=NO)c2)c(NC(=O)c2ccc(N3CCCN(C)CC3)cc2)c1.Cl
InChIInChI=1S/C31H35N5O4.ClH/c1-3-40-31(38)26-11-10-23(9-8-22-6-4-7-25(20-22)29(32)34-39)28(21-26)33-30(37)24-12-14-27(15-13-24)36-17-5-16-35(2)18-19-36;/h4,6-15,20-21,39H,3,5,16-19H2,1-2H3,(H2,32,34)(H,33,37);1H/b9-8+;
InChIKeyONMKBDCUPDYNGZ-HRNDJLQDSA-N
XLogP4.94
TPSA120.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.11
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-N'-hydroxycarbamimidoyl]-N-[4-methyl-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]benzamide
CID 59108378
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
N-(2-amino-5-methylphenyl)-4-(4-methylpiperazin-1-yl)benzamide
CID 59737553
N-[3-hydroxy-2-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide
CID 59017240
ethyl 4-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperazin-1-yl]benzoate
CID 59318150
[4-[(4-methoxybenzoyl)amino]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl] 4-methoxybenzoate
CID 56850259
N-[2-methoxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide
CID 12972261
5-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;methane
CID 157128108
ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 101233550
N-[2-[(4-ethoxybenzoyl)amino]phenyl]-3-(N'-hydroxycarbamimidoyl)benzamide
CID 85199807
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 18158969
N-[2-fluoro-6-[2-(4-methylphenyl)-2-oxoethyl]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide;hydrochloride
CID 159256027

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethenyl]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzoate;hydrochloride?
The IUPAC name of ethyl 4-[(E)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethenyl]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzoate;hydrochloride (CID 162319925) is ethyl 4-[(E)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethenyl]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzoate;hydrochloride.
What is the SMILES notation for ethyl 4-[(E)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethenyl]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzoate;hydrochloride?
The canonical SMILES for ethyl 4-[(E)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethenyl]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzoate;hydrochloride is CCOC(=O)c1ccc(/C=C/c2cccc(C(N)=NO)c2)c(NC(=O)c2ccc(N3CCCN(C)CC3)cc2)c1.Cl.
What is the InChIKey of ethyl 4-[(E)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethenyl]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzoate;hydrochloride?
The InChIKey is ONMKBDCUPDYNGZ-HRNDJLQDSA-N. The full InChI is InChI=1S/C31H35N5O4.ClH/c1-3-40-31(38)26-11-10-23(9-8-22-6-4-7-25(20-22)29(32)34-39)28(21-26)33-30(37)24-12-14-27(15-13-24)36-17-5-16-35(2)18-19-36;/h4,6-15,20-21,39H,3,5,16-19H2,1-2H3,(H2,32,34)(H,33,37);1H/b9-8+;.
What are the key properties of ethyl 4-[(E)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethenyl]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzoate;hydrochloride?
ethyl 4-[(E)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethenyl]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzoate;hydrochloride has a molecular weight of 578.11 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-[3-(N'-hydroxycarbamimidoyl)phenyl]ethenyl]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzoate;hydrochloride is sourced from PubChem (CID 162319925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).