N-benzyl-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-3-methoxybenzamide

C27H31N3O4 — CID 67744844

IUPACN-benzyl-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCc2ccccc2)ccc1OCCCCCOc1ccc(C=NN)cc1
InChIInChI=1S/C27H31N3O4/c1-32-26-18-23(27(31)29-19-21-8-4-2-5-9-21)12-15-25(26)34-17-7-3-6-16-33-24-13-10-22(11-14-24)20-30-28/h2,4-5,8-15,18,20H,3,6-7,16-17,19,28H2,1H3,(H,29,31)
InChIKeyQJIOVSDAFOCFHP-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.55
Rot. Bonds13

About N-benzyl-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-3-methoxybenzamide

N-benzyl-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-3-methoxybenzamide (PubChem CID 67744844) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is N-benzyl-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-3-methoxybenzamide.

Molecular Properties

Compound NameN-benzyl-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-3-methoxybenzamide
PubChem CID67744844
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC NameN-benzyl-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCc2ccccc2)ccc1OCCCCCOc1ccc(C=NN)cc1
InChIInChI=1S/C27H31N3O4/c1-32-26-18-23(27(31)29-19-21-8-4-2-5-9-21)12-15-25(26)34-17-7-3-6-16-33-24-13-10-22(11-14-24)20-30-28/h2,4-5,8-15,18,20H,3,6-7,16-17,19,28H2,1H3,(H,29,31)
InChIKeyQJIOVSDAFOCFHP-UHFFFAOYSA-N
XLogP4.55
TPSA95.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

ethyl 4-[5-[4-(benzylcarbamoyl)-2-methoxyphenoxy]pentoxy]benzenecarboximidate
CID 18991711
N,N-diethyl-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-3-methoxybenzamide
CID 67744802
N,N-dicyclohexyl-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-3-methoxybenzamide
CID 67744831
N-benzyl-4-[5-(3-methanehydrazonoylphenoxy)pentoxy]-3-methoxy-N-propan-2-ylbenzamide
CID 67780051
4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methyl]benzamide
CID 54776997
4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide
CID 19014684
N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide
CID 19015126
3-methoxy-N-(3-phenoxypropyl)-4-phenylmethoxybenzamide
CID 55431173
3,4-dimethoxy-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6305371
N-[(3-methoxy-4-propoxyphenyl)methyl]-4-propoxybenzamide
CID 54777018
2-[4-[[(3,4-dimethoxybenzoyl)amino]methyl]phenoxy]ethyl-dimethylazanium
CID 25273209
3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide
CID 19015376

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-3-methoxybenzamide?
The IUPAC name of N-benzyl-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-3-methoxybenzamide (CID 67744844) is N-benzyl-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-3-methoxybenzamide.
What is the SMILES notation for N-benzyl-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-3-methoxybenzamide?
The canonical SMILES for N-benzyl-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-3-methoxybenzamide is COc1cc(C(=O)NCc2ccccc2)ccc1OCCCCCOc1ccc(C=NN)cc1.
What is the InChIKey of N-benzyl-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-3-methoxybenzamide?
The InChIKey is QJIOVSDAFOCFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-32-26-18-23(27(31)29-19-21-8-4-2-5-9-21)12-15-25(26)34-17-7-3-6-16-33-24-13-10-22(11-14-24)20-30-28/h2,4-5,8-15,18,20H,3,6-7,16-17,19,28H2,1H3,(H,29,31).
What are the key properties of N-benzyl-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-3-methoxybenzamide?
N-benzyl-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-3-methoxybenzamide has a molecular weight of 461.56 g/mol, XLogP of 4.55, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-3-methoxybenzamide is sourced from PubChem (CID 67744844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).