N-[(E)-1-[4-[4-[(7,7-dimethyl-6-oxooctyl)amino]-4-oxobutoxy]phenyl]ethylideneamino]-5-(2,2-dimethylpropanoylamino)pentanamide

C32H52N4O5 — CID 134266529

IUPACN-[(E)-1-[4-[4-[(7,7-dimethyl-6-oxooctyl)amino]-4-oxobutoxy]phenyl]ethylideneamino]-5-(2,2-dimethylpropanoylamino)pentanamide
SMILESC/C(=N\NC(=O)CCCCNC(=O)C(C)(C)C)c1ccc(OCCCC(=O)NCCCCCC(=O)C(C)(C)C)cc1
InChIInChI=1S/C32H52N4O5/c1-24(35-36-29(39)15-10-12-22-34-30(40)32(5,6)7)25-17-19-26(20-18-25)41-23-13-16-28(38)33-21-11-8-9-14-27(37)31(2,3)4/h17-20H,8-16,21-23H2,1-7H3,(H,33,38)(H,34,40)(H,36,39)/b35-24+
InChIKeyAWMCWLWEWNPPRE-JWHWKPFMSA-N
MW572.79 g/mol
LogP5.31
Rot. Bonds18

About N-[(E)-1-[4-[4-[(7,7-dimethyl-6-oxooctyl)amino]-4-oxobutoxy]phenyl]ethylideneamino]-5-(2,2-dimethylpropanoylamino)pentanamide

N-[(E)-1-[4-[4-[(7,7-dimethyl-6-oxooctyl)amino]-4-oxobutoxy]phenyl]ethylideneamino]-5-(2,2-dimethylpropanoylamino)pentanamide (PubChem CID 134266529) has the molecular formula C32H52N4O5 and a molecular weight of 572.79 g/mol. Its IUPAC name is N-[(E)-1-[4-[4-[(7,7-dimethyl-6-oxooctyl)amino]-4-oxobutoxy]phenyl]ethylideneamino]-5-(2,2-dimethylpropanoylamino)pentanamide.

Molecular Properties

Compound NameN-[(E)-1-[4-[4-[(7,7-dimethyl-6-oxooctyl)amino]-4-oxobutoxy]phenyl]ethylideneamino]-5-(2,2-dimethylpropanoylamino)pentanamide
PubChem CID134266529
Molecular FormulaC32H52N4O5
Molecular Weight572.79 g/mol
Exact Mass572.39
IUPAC NameN-[(E)-1-[4-[4-[(7,7-dimethyl-6-oxooctyl)amino]-4-oxobutoxy]phenyl]ethylideneamino]-5-(2,2-dimethylpropanoylamino)pentanamide
SMILESC/C(=N\NC(=O)CCCCNC(=O)C(C)(C)C)c1ccc(OCCCC(=O)NCCCCCC(=O)C(C)(C)C)cc1
InChIInChI=1S/C32H52N4O5/c1-24(35-36-29(39)15-10-12-22-34-30(40)32(5,6)7)25-17-19-26(20-18-25)41-23-13-16-28(38)33-21-11-8-9-14-27(37)31(2,3)4/h17-20H,8-16,21-23H2,1-7H3,(H,33,38)(H,34,40)(H,36,39)/b35-24+
InChIKeyAWMCWLWEWNPPRE-JWHWKPFMSA-N
XLogP5.31
TPSA125.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.79
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N,N'-bis[1-(4-methoxyphenyl)ethylideneamino]octanediamide
CID 3411990
N-[1-(4-ethoxyphenyl)ethylideneamino]heptanamide
CID 3694468
N,N'-bis[(Z)-1-(4-hydroxyphenyl)ethylideneamino]nonanediamide
CID 136878224
4-(4-acetylphenoxy)-N-(3-aminopropyl)butanamide
CID 119405386
N,N'-bis[1-(4-bromophenyl)ethylideneamino]heptanediamide
CID 4582452
N,N'-bis[1-(4-fluorophenyl)ethylideneamino]octanediamide
CID 4172268
N,N'-bis[1-(4-aminophenyl)ethylideneamino]octanediamide
CID 4586480
4-(4-tert-butylphenoxy)-N-pentylbutanamide
CID 19173675
N,N'-bis(1-phenylethylideneamino)octanediamide
CID 4517497
N-[(E)-1-[4-[(4-chlorophenyl)methoxy]phenyl]ethylideneamino]octanamide
CID 91972462
(2,5-dioxopyrrolidin-1-yl) 4-[4-[C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]phenoxy]butanoate
CID 122507040
N,N'-bis[1-(3,4-dimethoxyphenyl)ethylideneamino]octanediamide
CID 5058567

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-[4-[(7,7-dimethyl-6-oxooctyl)amino]-4-oxobutoxy]phenyl]ethylideneamino]-5-(2,2-dimethylpropanoylamino)pentanamide?
The IUPAC name of N-[(E)-1-[4-[4-[(7,7-dimethyl-6-oxooctyl)amino]-4-oxobutoxy]phenyl]ethylideneamino]-5-(2,2-dimethylpropanoylamino)pentanamide (CID 134266529) is N-[(E)-1-[4-[4-[(7,7-dimethyl-6-oxooctyl)amino]-4-oxobutoxy]phenyl]ethylideneamino]-5-(2,2-dimethylpropanoylamino)pentanamide.
What is the SMILES notation for N-[(E)-1-[4-[4-[(7,7-dimethyl-6-oxooctyl)amino]-4-oxobutoxy]phenyl]ethylideneamino]-5-(2,2-dimethylpropanoylamino)pentanamide?
The canonical SMILES for N-[(E)-1-[4-[4-[(7,7-dimethyl-6-oxooctyl)amino]-4-oxobutoxy]phenyl]ethylideneamino]-5-(2,2-dimethylpropanoylamino)pentanamide is C/C(=N\NC(=O)CCCCNC(=O)C(C)(C)C)c1ccc(OCCCC(=O)NCCCCCC(=O)C(C)(C)C)cc1.
What is the InChIKey of N-[(E)-1-[4-[4-[(7,7-dimethyl-6-oxooctyl)amino]-4-oxobutoxy]phenyl]ethylideneamino]-5-(2,2-dimethylpropanoylamino)pentanamide?
The InChIKey is AWMCWLWEWNPPRE-JWHWKPFMSA-N. The full InChI is InChI=1S/C32H52N4O5/c1-24(35-36-29(39)15-10-12-22-34-30(40)32(5,6)7)25-17-19-26(20-18-25)41-23-13-16-28(38)33-21-11-8-9-14-27(37)31(2,3)4/h17-20H,8-16,21-23H2,1-7H3,(H,33,38)(H,34,40)(H,36,39)/b35-24+.
What are the key properties of N-[(E)-1-[4-[4-[(7,7-dimethyl-6-oxooctyl)amino]-4-oxobutoxy]phenyl]ethylideneamino]-5-(2,2-dimethylpropanoylamino)pentanamide?
N-[(E)-1-[4-[4-[(7,7-dimethyl-6-oxooctyl)amino]-4-oxobutoxy]phenyl]ethylideneamino]-5-(2,2-dimethylpropanoylamino)pentanamide has a molecular weight of 572.79 g/mol, XLogP of 5.31, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-[4-[(7,7-dimethyl-6-oxooctyl)amino]-4-oxobutoxy]phenyl]ethylideneamino]-5-(2,2-dimethylpropanoylamino)pentanamide is sourced from PubChem (CID 134266529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).