2-bromo-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride

C25H35BrClN3O3 — CID 139616749

IUPAC2-bromo-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride
SMILESCC(C)N(C(=O)c1ccc(OCCCCCOc2ccc(C=NN)cc2)cc1Br)C(C)C.Cl
InChIInChI=1S/C25H34BrN3O3.ClH/c1-18(2)29(19(3)4)25(30)23-13-12-22(16-24(23)26)32-15-7-5-6-14-31-21-10-8-20(9-11-21)17-28-27;/h8-13,16-19H,5-7,14-15,27H2,1-4H3;1H
InChIKeyCHBYYIRTLHYWSI-UHFFFAOYSA-N
MW540.93 g/mol
LogP6.05
Rot. Bonds12

About 2-bromo-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride

2-bromo-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride (PubChem CID 139616749) has the molecular formula C25H35BrClN3O3 and a molecular weight of 540.93 g/mol. Its IUPAC name is 2-bromo-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name2-bromo-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride
PubChem CID139616749
Molecular FormulaC25H35BrClN3O3
Molecular Weight540.93 g/mol
Exact Mass539.16
IUPAC Name2-bromo-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride
SMILESCC(C)N(C(=O)c1ccc(OCCCCCOc2ccc(C=NN)cc2)cc1Br)C(C)C.Cl
InChIInChI=1S/C25H34BrN3O3.ClH/c1-18(2)29(19(3)4)25(30)23-13-12-22(16-24(23)26)32-15-7-5-6-14-31-21-10-8-20(9-11-21)17-28-27;/h8-13,16-19H,5-7,14-15,27H2,1-4H3;1H
InChIKeyCHBYYIRTLHYWSI-UHFFFAOYSA-N
XLogP6.05
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.93
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-bromo-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-amino-2-oxoethoxy)-4-[5-[4-[(E)-hydrazinylidenemethyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride
CID 19040944
4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-2,3-dimethoxy-N,N-di(propan-2-yl)benzamide;hydrochloride
CID 67744792
3-chloro-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide
CID 67744746
4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N-phenyl-N-propan-2-ylbenzamide
CID 67908932
4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-dipropylbenzamide
CID 142639027
(4-heptoxyphenyl)methylidenehydrazine
CID 168529039
N,N-diethyl-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-3-methoxybenzamide
CID 67744802
N,N-dicyclohexyl-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-3-methoxybenzamide
CID 67744831
4-[5-(4-carbamimidoylphenoxy)pentoxy]-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride
CID 67635434
4-[5-[4-(N'-butanoylcarbamimidoyl)phenoxy]pentoxy]-2-hydroxy-N,N-di(propan-2-yl)benzamide
CID 18991803
propan-2-yl N-[[4-[5-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]pentoxy]phenyl]methylideneamino]carbamate
CID 54169069
methyl 4-[3-(4-methanehydrazonoylphenoxy)propoxy]benzoate
CID 168531338

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride?
The IUPAC name of 2-bromo-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride (CID 139616749) is 2-bromo-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride.
What is the SMILES notation for 2-bromo-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride?
The canonical SMILES for 2-bromo-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride is CC(C)N(C(=O)c1ccc(OCCCCCOc2ccc(C=NN)cc2)cc1Br)C(C)C.Cl.
What is the InChIKey of 2-bromo-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride?
The InChIKey is CHBYYIRTLHYWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrN3O3.ClH/c1-18(2)29(19(3)4)25(30)23-13-12-22(16-24(23)26)32-15-7-5-6-14-31-21-10-8-20(9-11-21)17-28-27;/h8-13,16-19H,5-7,14-15,27H2,1-4H3;1H.
What are the key properties of 2-bromo-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride?
2-bromo-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride has a molecular weight of 540.93 g/mol, XLogP of 6.05, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 139616749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).