2-(2-amino-2-oxoethoxy)-4-[5-[4-[(E)-hydrazinylidenemethyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride

C27H39ClN4O5 — CID 19040944

IUPAC2-(2-amino-2-oxoethoxy)-4-[5-[4-[(E)-hydrazinylidenemethyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride
SMILESCC(C)N(C(=O)c1ccc(OCCCCCOc2ccc(/C=N/N)cc2)cc1OCC(N)=O)C(C)C.Cl
InChIInChI=1S/C27H38N4O5.ClH/c1-19(2)31(20(3)4)27(33)24-13-12-23(16-25(24)36-18-26(28)32)35-15-7-5-6-14-34-22-10-8-21(9-11-22)17-30-29;/h8-13,16-17,19-20H,5-7,14-15,18,29H2,1-4H3,(H2,28,32);1H/b30-17+;
InChIKeyMZEPWMGZYFKXOJ-KZALGFBESA-N
MW535.09 g/mol
LogP4.15
Rot. Bonds15

About 2-(2-amino-2-oxoethoxy)-4-[5-[4-[(E)-hydrazinylidenemethyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride

2-(2-amino-2-oxoethoxy)-4-[5-[4-[(E)-hydrazinylidenemethyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride (PubChem CID 19040944) has the molecular formula C27H39ClN4O5 and a molecular weight of 535.09 g/mol. Its IUPAC name is 2-(2-amino-2-oxoethoxy)-4-[5-[4-[(E)-hydrazinylidenemethyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name2-(2-amino-2-oxoethoxy)-4-[5-[4-[(E)-hydrazinylidenemethyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride
PubChem CID19040944
Molecular FormulaC27H39ClN4O5
Molecular Weight535.09 g/mol
Exact Mass534.26
IUPAC Name2-(2-amino-2-oxoethoxy)-4-[5-[4-[(E)-hydrazinylidenemethyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride
SMILESCC(C)N(C(=O)c1ccc(OCCCCCOc2ccc(/C=N/N)cc2)cc1OCC(N)=O)C(C)C.Cl
InChIInChI=1S/C27H38N4O5.ClH/c1-19(2)31(20(3)4)27(33)24-13-12-23(16-25(24)36-18-26(28)32)35-15-7-5-6-14-34-22-10-8-21(9-11-22)17-30-29;/h8-13,16-17,19-20H,5-7,14-15,18,29H2,1-4H3,(H2,28,32);1H/b30-17+;
InChIKeyMZEPWMGZYFKXOJ-KZALGFBESA-N
XLogP4.15
TPSA129.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.09
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-bromo-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride
CID 139616749
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-carbamimidoylphenoxy)pentoxy]-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride
CID 67635434
2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenoxy]butanoic acid
CID 173321974
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
4-[5-[4-(N'-butanoylcarbamimidoyl)phenoxy]pentoxy]-2-hydroxy-N,N-di(propan-2-yl)benzamide
CID 18991803
N,N-dicyclohexyl-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-3-methoxybenzamide
CID 67744831
ethyl 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(C-ethoxycarbonimidoyl)phenoxy]pentoxy]phenoxy]-2-methylpropanoate
CID 19040973

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-oxoethoxy)-4-[5-[4-[(E)-hydrazinylidenemethyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride?
The IUPAC name of 2-(2-amino-2-oxoethoxy)-4-[5-[4-[(E)-hydrazinylidenemethyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride (CID 19040944) is 2-(2-amino-2-oxoethoxy)-4-[5-[4-[(E)-hydrazinylidenemethyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride.
What is the SMILES notation for 2-(2-amino-2-oxoethoxy)-4-[5-[4-[(E)-hydrazinylidenemethyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride?
The canonical SMILES for 2-(2-amino-2-oxoethoxy)-4-[5-[4-[(E)-hydrazinylidenemethyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride is CC(C)N(C(=O)c1ccc(OCCCCCOc2ccc(/C=N/N)cc2)cc1OCC(N)=O)C(C)C.Cl.
What is the InChIKey of 2-(2-amino-2-oxoethoxy)-4-[5-[4-[(E)-hydrazinylidenemethyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride?
The InChIKey is MZEPWMGZYFKXOJ-KZALGFBESA-N. The full InChI is InChI=1S/C27H38N4O5.ClH/c1-19(2)31(20(3)4)27(33)24-13-12-23(16-25(24)36-18-26(28)32)35-15-7-5-6-14-34-22-10-8-21(9-11-22)17-30-29;/h8-13,16-17,19-20H,5-7,14-15,18,29H2,1-4H3,(H2,28,32);1H/b30-17+;.
What are the key properties of 2-(2-amino-2-oxoethoxy)-4-[5-[4-[(E)-hydrazinylidenemethyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride?
2-(2-amino-2-oxoethoxy)-4-[5-[4-[(E)-hydrazinylidenemethyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride has a molecular weight of 535.09 g/mol, XLogP of 4.15, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-oxoethoxy)-4-[5-[4-[(E)-hydrazinylidenemethyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 19040944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).