N-(4-amino-4-oxobutyl)-4-hexyl-N-phenylmethoxytetradec-5-enamide

C31H52N2O3 — CID 54080612

IUPACN-(4-amino-4-oxobutyl)-4-hexyl-N-phenylmethoxytetradec-5-enamide
SMILESCCCCCCCCC=CC(CCCCCC)CCC(=O)N(CCCC(N)=O)OCc1ccccc1
InChIInChI=1S/C31H52N2O3/c1-3-5-7-9-10-11-12-15-20-28(19-14-8-6-4-2)24-25-31(35)33(26-18-23-30(32)34)36-27-29-21-16-13-17-22-29/h13,15-17,20-22,28H,3-12,14,18-19,23-27H2,1-2H3,(H2,32,34)
InChIKeyMMVKFBJFUWTXBE-UHFFFAOYSA-N
MW500.77 g/mol
LogP7.89
Rot. Bonds23

About N-(4-amino-4-oxobutyl)-4-hexyl-N-phenylmethoxytetradec-5-enamide

N-(4-amino-4-oxobutyl)-4-hexyl-N-phenylmethoxytetradec-5-enamide (PubChem CID 54080612) has the molecular formula C31H52N2O3 and a molecular weight of 500.77 g/mol. Its IUPAC name is N-(4-amino-4-oxobutyl)-4-hexyl-N-phenylmethoxytetradec-5-enamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutyl)-4-hexyl-N-phenylmethoxytetradec-5-enamide
PubChem CID54080612
Molecular FormulaC31H52N2O3
Molecular Weight500.77 g/mol
Exact Mass500.40
IUPAC NameN-(4-amino-4-oxobutyl)-4-hexyl-N-phenylmethoxytetradec-5-enamide
SMILESCCCCCCCCC=CC(CCCCCC)CCC(=O)N(CCCC(N)=O)OCc1ccccc1
InChIInChI=1S/C31H52N2O3/c1-3-5-7-9-10-11-12-15-20-28(19-14-8-6-4-2)24-25-31(35)33(26-18-23-30(32)34)36-27-29-21-16-13-17-22-29/h13,15-17,20-22,28H,3-12,14,18-19,23-27H2,1-2H3,(H2,32,34)
InChIKeyMMVKFBJFUWTXBE-UHFFFAOYSA-N
XLogP7.89
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.77
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (Z,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate
CID 14610775
benzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate
CID 11180597
benzyl N-[(E)-tridec-7-en-6-yl]carbamate
CID 102473068
1,1-dimethyl-3-octyl-3-phenylmethoxyurea
CID 14227207
benzyl N-[(E)-heptadec-5-en-2-yl]carbamate
CID 102196542
2-[2-azaniumylhexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium
CID 91933613
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
tert-butyl (2S)-2-[2-[benzyl(phenylmethoxy)amino]-2-oxoethyl]heptanoate
CID 10048856
2-[2-aminododecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride
CID 118705559
benzyl 2-decyldodecanoate
CID 129279401
(E)-6-butylhexacos-7-ene
CID 173194372
benzyl (2S)-6-amino-2-[octadec-2-enoyl-[(Z)-octadec-9-enoyl]amino]hexanoate
CID 139764092

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutyl)-4-hexyl-N-phenylmethoxytetradec-5-enamide?
The IUPAC name of N-(4-amino-4-oxobutyl)-4-hexyl-N-phenylmethoxytetradec-5-enamide (CID 54080612) is N-(4-amino-4-oxobutyl)-4-hexyl-N-phenylmethoxytetradec-5-enamide.
What is the SMILES notation for N-(4-amino-4-oxobutyl)-4-hexyl-N-phenylmethoxytetradec-5-enamide?
The canonical SMILES for N-(4-amino-4-oxobutyl)-4-hexyl-N-phenylmethoxytetradec-5-enamide is CCCCCCCCC=CC(CCCCCC)CCC(=O)N(CCCC(N)=O)OCc1ccccc1.
What is the InChIKey of N-(4-amino-4-oxobutyl)-4-hexyl-N-phenylmethoxytetradec-5-enamide?
The InChIKey is MMVKFBJFUWTXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N2O3/c1-3-5-7-9-10-11-12-15-20-28(19-14-8-6-4-2)24-25-31(35)33(26-18-23-30(32)34)36-27-29-21-16-13-17-22-29/h13,15-17,20-22,28H,3-12,14,18-19,23-27H2,1-2H3,(H2,32,34).
What are the key properties of N-(4-amino-4-oxobutyl)-4-hexyl-N-phenylmethoxytetradec-5-enamide?
N-(4-amino-4-oxobutyl)-4-hexyl-N-phenylmethoxytetradec-5-enamide has a molecular weight of 500.77 g/mol, XLogP of 7.89, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutyl)-4-hexyl-N-phenylmethoxytetradec-5-enamide is sourced from PubChem (CID 54080612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).