ethenamine;N-[3-(3-ethylphenyl)prop-2-ynyl]hexadecanamide

C29H48N2O — CID 168894830

IUPACethenamine;N-[3-(3-ethylphenyl)prop-2-ynyl]hexadecanamide
SMILESC=CN.CCCCCCCCCCCCCCCC(=O)NCC#Cc1cccc(CC)c1
InChIInChI=1S/C27H43NO.C2H5N/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-22-27(29)28-23-18-21-26-20-17-19-25(4-2)24-26;1-2-3/h17,19-20,24H,3-16,22-23H2,1-2H3,(H,28,29);2H,1,3H2
InChIKeyMPQBRWCQRPQWMO-UHFFFAOYSA-N
MW440.72 g/mol
LogP7.29
Rot. Bonds16

About ethenamine;N-[3-(3-ethylphenyl)prop-2-ynyl]hexadecanamide

ethenamine;N-[3-(3-ethylphenyl)prop-2-ynyl]hexadecanamide (PubChem CID 168894830) has the molecular formula C29H48N2O and a molecular weight of 440.72 g/mol. Its IUPAC name is ethenamine;N-[3-(3-ethylphenyl)prop-2-ynyl]hexadecanamide.

Molecular Properties

Compound Nameethenamine;N-[3-(3-ethylphenyl)prop-2-ynyl]hexadecanamide
PubChem CID168894830
Molecular FormulaC29H48N2O
Molecular Weight440.72 g/mol
Exact Mass440.38
IUPAC Nameethenamine;N-[3-(3-ethylphenyl)prop-2-ynyl]hexadecanamide
SMILESC=CN.CCCCCCCCCCCCCCCC(=O)NCC#Cc1cccc(CC)c1
InChIInChI=1S/C27H43NO.C2H5N/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-22-27(29)28-23-18-21-26-20-17-19-25(4-2)24-26;1-2-3/h17,19-20,24H,3-16,22-23H2,1-2H3,(H,28,29);2H,1,3H2
InChIKeyMPQBRWCQRPQWMO-UHFFFAOYSA-N
XLogP7.29
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.72
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pentanamide
CID 54967071
N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide
CID 101291080
N-(3-ethylphenyl)decanamide
CID 4053743
N-[3-(3-chlorophenyl)prop-2-ynyl]-4-phenylbutanamide
CID 90548466
N-[(3-hexylphenyl)methyl]-7-phenylhept-6-ynamide
CID 156856938
N-[3-(3-hydroxyprop-1-ynyl)phenyl]nonanamide
CID 65426940
4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide
CID 90548493
N-[3-(4-fluorophenyl)prop-2-ynyl]pentanamide
CID 90548082
N-benzylundecanamide
CID 5078198
3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide
CID 90548377
N-[[3-(chloromethyl)phenyl]methyl]octanamide
CID 114302418
1-(3-ethylphenyl)octan-1-one
CID 115788827

Frequently Asked Questions

What is the IUPAC name of ethenamine;N-[3-(3-ethylphenyl)prop-2-ynyl]hexadecanamide?
The IUPAC name of ethenamine;N-[3-(3-ethylphenyl)prop-2-ynyl]hexadecanamide (CID 168894830) is ethenamine;N-[3-(3-ethylphenyl)prop-2-ynyl]hexadecanamide.
What is the SMILES notation for ethenamine;N-[3-(3-ethylphenyl)prop-2-ynyl]hexadecanamide?
The canonical SMILES for ethenamine;N-[3-(3-ethylphenyl)prop-2-ynyl]hexadecanamide is C=CN.CCCCCCCCCCCCCCCC(=O)NCC#Cc1cccc(CC)c1.
What is the InChIKey of ethenamine;N-[3-(3-ethylphenyl)prop-2-ynyl]hexadecanamide?
The InChIKey is MPQBRWCQRPQWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO.C2H5N/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-22-27(29)28-23-18-21-26-20-17-19-25(4-2)24-26;1-2-3/h17,19-20,24H,3-16,22-23H2,1-2H3,(H,28,29);2H,1,3H2.
What are the key properties of ethenamine;N-[3-(3-ethylphenyl)prop-2-ynyl]hexadecanamide?
ethenamine;N-[3-(3-ethylphenyl)prop-2-ynyl]hexadecanamide has a molecular weight of 440.72 g/mol, XLogP of 7.29, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenamine;N-[3-(3-ethylphenyl)prop-2-ynyl]hexadecanamide is sourced from PubChem (CID 168894830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).