N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide

C33H58N4O4 — CID 159527537

IUPACN-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
SMILESC=CC(=O)NCCCCCCCCCCCCNC(=O)C=C.C=CC(=O)NCCCCCCCCCNC(=O)C=C
InChIInChI=1S/C18H32N2O2.C15H26N2O2/c1-3-17(21)19-15-13-11-9-7-5-6-8-10-12-14-16-20-18(22)4-2;1-3-14(18)16-12-10-8-6-5-7-9-11-13-17-15(19)4-2/h3-4H,1-2,5-16H2,(H,19,21)(H,20,22);3-4H,1-2,5-13H2,(H,16,18)(H,17,19)
InChIKeyMCOMVEHRLBUVBH-UHFFFAOYSA-N
MW574.85 g/mol
LogP5.81
Rot. Bonds27

About N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide

N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide (PubChem CID 159527537) has the molecular formula C33H58N4O4 and a molecular weight of 574.85 g/mol. Its IUPAC name is N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide.

Molecular Properties

Compound NameN-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
PubChem CID159527537
Molecular FormulaC33H58N4O4
Molecular Weight574.85 g/mol
Exact Mass574.45
IUPAC NameN-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
SMILESC=CC(=O)NCCCCCCCCCCCCNC(=O)C=C.C=CC(=O)NCCCCCCCCCNC(=O)C=C
InChIInChI=1S/C18H32N2O2.C15H26N2O2/c1-3-17(21)19-15-13-11-9-7-5-6-8-10-12-14-16-20-18(22)4-2;1-3-14(18)16-12-10-8-6-5-7-9-11-13-17-15(19)4-2/h3-4H,1-2,5-16H2,(H,19,21)(H,20,22);3-4H,1-2,5-13H2,(H,16,18)(H,17,19)
InChIKeyMCOMVEHRLBUVBH-UHFFFAOYSA-N
XLogP5.81
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.85
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
N-heptadecylprop-2-enamide
CID 20727742
15-(prop-2-enoylamino)pentadecanoic acid
CID 71528159
carbonic acid;N-hexylprop-2-enamide
CID 22445987
CID 131887558
CID 131887558
8-(prop-2-enoylamino)octane-1-sulfonic acid
CID 21454264
N-(3-hydroxypropyl)prop-2-enamide
CID 87194577
N-(4-aminobutyl)prop-2-enamide;hydrochloride
CID 19429106
N-[3-(hexylamino)propyl]prop-2-enamide
CID 87503959
4-(prop-2-enoylamino)butanamide
CID 60864661
N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide
CID 58402359
N-butylprop-2-enamide;hydrofluoride
CID 174533496

Frequently Asked Questions

What is the IUPAC name of N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide?
The IUPAC name of N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide (CID 159527537) is N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide.
What is the SMILES notation for N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide?
The canonical SMILES for N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide is C=CC(=O)NCCCCCCCCCCCCNC(=O)C=C.C=CC(=O)NCCCCCCCCCNC(=O)C=C.
What is the InChIKey of N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide?
The InChIKey is MCOMVEHRLBUVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2.C15H26N2O2/c1-3-17(21)19-15-13-11-9-7-5-6-8-10-12-14-16-20-18(22)4-2;1-3-14(18)16-12-10-8-6-5-7-9-11-13-17-15(19)4-2/h3-4H,1-2,5-16H2,(H,19,21)(H,20,22);3-4H,1-2,5-13H2,(H,16,18)(H,17,19).
What are the key properties of N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide?
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide has a molecular weight of 574.85 g/mol, XLogP of 5.81, 27 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide is sourced from PubChem (CID 159527537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).