N-[2-hydroxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]benzamide;hydrochloride

C29H35ClN4O5 — CID 162338663

IUPACN-[2-hydroxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]benzamide;hydrochloride
SMILESCOCCN1CCCN(c2ccc(C(=O)Nc3c(O)cccc3NC(=O)c3ccc(OC)cc3)cc2)CC1.Cl
InChIInChI=1S/C29H34N4O5.ClH/c1-37-20-19-32-15-4-16-33(18-17-32)23-11-7-21(8-12-23)29(36)31-27-25(5-3-6-26(27)34)30-28(35)22-9-13-24(38-2)14-10-22;/h3,5-14,34H,4,15-20H2,1-2H3,(H,30,35)(H,31,36);1H
InChIKeyBSZTYCBBAMPRHB-UHFFFAOYSA-N
MW555.08 g/mol
LogP4.49
Rot. Bonds9

About N-[2-hydroxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]benzamide;hydrochloride

N-[2-hydroxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]benzamide;hydrochloride (PubChem CID 162338663) has the molecular formula C29H35ClN4O5 and a molecular weight of 555.08 g/mol. Its IUPAC name is N-[2-hydroxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-hydroxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]benzamide;hydrochloride
PubChem CID162338663
Molecular FormulaC29H35ClN4O5
Molecular Weight555.08 g/mol
Exact Mass554.23
IUPAC NameN-[2-hydroxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]benzamide;hydrochloride
SMILESCOCCN1CCCN(c2ccc(C(=O)Nc3c(O)cccc3NC(=O)c3ccc(OC)cc3)cc2)CC1.Cl
InChIInChI=1S/C29H34N4O5.ClH/c1-37-20-19-32-15-4-16-33(18-17-32)23-11-7-21(8-12-23)29(36)31-27-25(5-3-6-26(27)34)30-28(35)22-9-13-24(38-2)14-10-22;/h3,5-14,34H,4,15-20H2,1-2H3,(H,30,35)(H,31,36);1H
InChIKeyBSZTYCBBAMPRHB-UHFFFAOYSA-N
XLogP4.49
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.08
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-hydroxy-2-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide
CID 59017240
N-[2-methoxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide
CID 12972261
N-[2-[[4-(4-benzyl-1,4-diazepan-1-yl)benzoyl]amino]-3-hydroxyphenyl]-4-methylbenzamide
CID 59108382
3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride
CID 69442778
N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide;hydrochloride
CID 160683485
N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide
CID 56850673
4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide
CID 78898629
4-methoxy-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzamide
CID 55376450
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-methoxybenzamide
CID 5030809
N-(2-chloro-5-pyrrolidin-1-ylphenyl)-4-methoxybenzamide
CID 110361913
[4-[(4-methoxybenzoyl)amino]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl] 4-methoxybenzoate
CID 56850259
N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)propanamide
CID 110288167

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]benzamide;hydrochloride?
The IUPAC name of N-[2-hydroxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]benzamide;hydrochloride (CID 162338663) is N-[2-hydroxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]benzamide;hydrochloride.
What is the SMILES notation for N-[2-hydroxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]benzamide;hydrochloride?
The canonical SMILES for N-[2-hydroxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]benzamide;hydrochloride is COCCN1CCCN(c2ccc(C(=O)Nc3c(O)cccc3NC(=O)c3ccc(OC)cc3)cc2)CC1.Cl.
What is the InChIKey of N-[2-hydroxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]benzamide;hydrochloride?
The InChIKey is BSZTYCBBAMPRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5.ClH/c1-37-20-19-32-15-4-16-33(18-17-32)23-11-7-21(8-12-23)29(36)31-27-25(5-3-6-26(27)34)30-28(35)22-9-13-24(38-2)14-10-22;/h3,5-14,34H,4,15-20H2,1-2H3,(H,30,35)(H,31,36);1H.
What are the key properties of N-[2-hydroxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]benzamide;hydrochloride?
N-[2-hydroxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]benzamide;hydrochloride has a molecular weight of 555.08 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]benzamide;hydrochloride is sourced from PubChem (CID 162338663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).