3-chloro-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide

C25H34ClN3O3 — CID 67744746

IUPAC3-chloro-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide
SMILESCC(C)N(C(=O)c1ccc(OCCCCCOc2ccc(C=NN)cc2)c(Cl)c1)C(C)C
InChIInChI=1S/C25H34ClN3O3/c1-18(2)29(19(3)4)25(30)21-10-13-24(23(26)16-21)32-15-7-5-6-14-31-22-11-8-20(9-12-22)17-28-27/h8-13,16-19H,5-7,14-15,27H2,1-4H3
InChIKeyOGBKBRCEOBXCPH-UHFFFAOYSA-N
MW460.02 g/mol
LogP5.52
Rot. Bonds12

About 3-chloro-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide

3-chloro-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide (PubChem CID 67744746) has the molecular formula C25H34ClN3O3 and a molecular weight of 460.02 g/mol. Its IUPAC name is 3-chloro-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide.

Molecular Properties

Compound Name3-chloro-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide
PubChem CID67744746
Molecular FormulaC25H34ClN3O3
Molecular Weight460.02 g/mol
Exact Mass459.23
IUPAC Name3-chloro-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide
SMILESCC(C)N(C(=O)c1ccc(OCCCCCOc2ccc(C=NN)cc2)c(Cl)c1)C(C)C
InChIInChI=1S/C25H34ClN3O3/c1-18(2)29(19(3)4)25(30)21-10-13-24(23(26)16-21)32-15-7-5-6-14-31-22-11-8-20(9-12-22)17-28-27/h8-13,16-19H,5-7,14-15,27H2,1-4H3
InChIKeyOGBKBRCEOBXCPH-UHFFFAOYSA-N
XLogP5.52
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.02
LogP ≤ 55.52
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'}

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Related Compounds

4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-2,3-dimethoxy-N,N-di(propan-2-yl)benzamide;hydrochloride
CID 67744792
N,N-diethyl-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-3-methoxybenzamide
CID 67744802
2-bromo-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride
CID 139616749
2-(2-amino-2-oxoethoxy)-4-[5-[4-[(E)-hydrazinylidenemethyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride
CID 19040944
N,N-dicyclohexyl-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-3-methoxybenzamide
CID 67744831
propan-2-yl N-[[4-[5-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]pentoxy]phenyl]methylideneamino]carbamate
CID 54169069
4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N-phenyl-N-propan-2-ylbenzamide
CID 67908932
3-methoxy-4-[5-[4-[(Z)-N'-methylsulfonylcarbamimidoyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide
CID 18991708
4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-dipropylbenzamide
CID 142639027
N-benzyl-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-3-methoxybenzamide
CID 67744844
methyl 4-[3-(4-methanehydrazonoylphenoxy)propoxy]benzoate
CID 168531338
N-benzyl-4-[5-(3-methanehydrazonoylphenoxy)pentoxy]-3-methoxy-N-propan-2-ylbenzamide
CID 67780051

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide?
The IUPAC name of 3-chloro-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide (CID 67744746) is 3-chloro-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide.
What is the SMILES notation for 3-chloro-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide?
The canonical SMILES for 3-chloro-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide is CC(C)N(C(=O)c1ccc(OCCCCCOc2ccc(C=NN)cc2)c(Cl)c1)C(C)C.
What is the InChIKey of 3-chloro-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide?
The InChIKey is OGBKBRCEOBXCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O3/c1-18(2)29(19(3)4)25(30)21-10-13-24(23(26)16-21)32-15-7-5-6-14-31-22-11-8-20(9-12-22)17-28-27/h8-13,16-19H,5-7,14-15,27H2,1-4H3.
What are the key properties of 3-chloro-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide?
3-chloro-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide has a molecular weight of 460.02 g/mol, XLogP of 5.52, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 67744746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).