benzyl 3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzoate;3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzamide

C45H65N3O7 — CID 142867135

IUPACbenzyl 3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzoate;3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzamide
SMILESCCCC(CC)C(=O)Nc1cc(OCCC(C)C)cc(C(=O)OCc2ccccc2)c1.CCCC(CC)C(=O)Nc1cc(OCCC(C)C)cc(C(N)=O)c1
InChIInChI=1S/C26H35NO4.C19H30N2O3/c1-5-10-21(6-2)25(28)27-23-15-22(16-24(17-23)30-14-13-19(3)4)26(29)31-18-20-11-8-7-9-12-20;1-5-7-14(6-2)19(23)21-16-10-15(18(20)22)11-17(12-16)24-9-8-13(3)4/h7-9,11-12,15-17,19,21H,5-6,10,13-14,18H2,1-4H3,(H,27,28);10-14H,5-9H2,1-4H3,(H2,20,22)(H,21,23)
InChIKeyZERDVAYFQBHAFO-UHFFFAOYSA-N
MW760.03 g/mol
LogP10.21
Rot. Bonds22

About benzyl 3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzoate;3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzamide

benzyl 3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzoate;3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzamide (PubChem CID 142867135) has the molecular formula C45H65N3O7 and a molecular weight of 760.03 g/mol. Its IUPAC name is benzyl 3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzoate;3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzamide.

Molecular Properties

Compound Namebenzyl 3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzoate;3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzamide
PubChem CID142867135
Molecular FormulaC45H65N3O7
Molecular Weight760.03 g/mol
Exact Mass759.48
IUPAC Namebenzyl 3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzoate;3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzamide
SMILESCCCC(CC)C(=O)Nc1cc(OCCC(C)C)cc(C(=O)OCc2ccccc2)c1.CCCC(CC)C(=O)Nc1cc(OCCC(C)C)cc(C(N)=O)c1
InChIInChI=1S/C26H35NO4.C19H30N2O3/c1-5-10-21(6-2)25(28)27-23-15-22(16-24(17-23)30-14-13-19(3)4)26(29)31-18-20-11-8-7-9-12-20;1-5-7-14(6-2)19(23)21-16-10-15(18(20)22)11-17(12-16)24-9-8-13(3)4/h7-9,11-12,15-17,19,21H,5-6,10,13-14,18H2,1-4H3,(H,27,28);10-14H,5-9H2,1-4H3,(H2,20,22)(H,21,23)
InChIKeyZERDVAYFQBHAFO-UHFFFAOYSA-N
XLogP10.21
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.03
LogP ≤ 510.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 3-(3-methylbutoxy)-5-[[2-[[3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoyl]amino]cyclohexanecarbonyl]amino]benzoate
CID 58060887
(2S)-2-ethyl-N-(4-phenylmethoxyphenyl)hexanamide
CID 40547684
N-[3-(2-aminoethoxy)phenyl]-2-propylpentanamide
CID 82984960
benzyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793286
N-[3-(3-methylbutoxy)phenyl]-3-(2-phenylethoxy)benzamide
CID 17134436
benzyl 4-(3-ethoxypentoxy)benzoate
CID 163788919
3-(3-methylbutoxy)-N-(3-propoxyphenyl)benzamide
CID 17096779
benzyl 3-hydroxy-5-[2-[2-(3-hydroxy-5-phenylmethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
CID 146540375
2-methylpropyl N-(3-octadecoxy-5-phenylmethoxyphenyl)carbamate
CID 57130237
N-[3-(3-methylbutoxy)phenyl]-3-phenylpropanamide
CID 17097232
N-[3-(3-methylbutoxy)phenyl]-2-(4-phenylphenoxy)butanamide
CID 17097350
2-chloro-N-[3-(3-methylbutoxy)phenyl]propanamide
CID 112501859

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzoate;3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzamide?
The IUPAC name of benzyl 3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzoate;3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzamide (CID 142867135) is benzyl 3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzoate;3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzamide.
What is the SMILES notation for benzyl 3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzoate;3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzamide?
The canonical SMILES for benzyl 3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzoate;3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzamide is CCCC(CC)C(=O)Nc1cc(OCCC(C)C)cc(C(=O)OCc2ccccc2)c1.CCCC(CC)C(=O)Nc1cc(OCCC(C)C)cc(C(N)=O)c1.
What is the InChIKey of benzyl 3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzoate;3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzamide?
The InChIKey is ZERDVAYFQBHAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4.C19H30N2O3/c1-5-10-21(6-2)25(28)27-23-15-22(16-24(17-23)30-14-13-19(3)4)26(29)31-18-20-11-8-7-9-12-20;1-5-7-14(6-2)19(23)21-16-10-15(18(20)22)11-17(12-16)24-9-8-13(3)4/h7-9,11-12,15-17,19,21H,5-6,10,13-14,18H2,1-4H3,(H,27,28);10-14H,5-9H2,1-4H3,(H2,20,22)(H,21,23).
What are the key properties of benzyl 3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzoate;3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzamide?
benzyl 3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzoate;3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzamide has a molecular weight of 760.03 g/mol, XLogP of 10.21, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzoate;3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzamide is sourced from PubChem (CID 142867135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).