(Z)-N-[1-[2-(2-aminopropan-2-yl)phenyl]propyl]octadec-9-enamide

C30H52N2O — CID 175384942

IUPAC(Z)-N-[1-[2-(2-aminopropan-2-yl)phenyl]propyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(CC)c1ccccc1C(C)(C)N
InChIInChI=1S/C30H52N2O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29(33)32-28(6-2)26-23-21-22-24-27(26)30(3,4)31/h13-14,21-24,28H,5-12,15-20,25,31H2,1-4H3,(H,32,33)/b14-13-
InChIKeyCZURYOVWMSFRER-YPKPFQOOSA-N
MW456.76 g/mol
LogP8.49
Rot. Bonds19

About (Z)-N-[1-[2-(2-aminopropan-2-yl)phenyl]propyl]octadec-9-enamide

(Z)-N-[1-[2-(2-aminopropan-2-yl)phenyl]propyl]octadec-9-enamide (PubChem CID 175384942) has the molecular formula C30H52N2O and a molecular weight of 456.76 g/mol. Its IUPAC name is (Z)-N-[1-[2-(2-aminopropan-2-yl)phenyl]propyl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[1-[2-(2-aminopropan-2-yl)phenyl]propyl]octadec-9-enamide
PubChem CID175384942
Molecular FormulaC30H52N2O
Molecular Weight456.76 g/mol
Exact Mass456.41
IUPAC Name(Z)-N-[1-[2-(2-aminopropan-2-yl)phenyl]propyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(CC)c1ccccc1C(C)(C)N
InChIInChI=1S/C30H52N2O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29(33)32-28(6-2)26-23-21-22-24-27(26)30(3,4)31/h13-14,21-24,28H,5-12,15-20,25,31H2,1-4H3,(H,32,33)/b14-13-
InChIKeyCZURYOVWMSFRER-YPKPFQOOSA-N
XLogP8.49
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[[(Z)-docos-13-enoyl]amino]propyl]benzenesulfonic acid
CID 175084726
N-[1-[2-(3-aminopentan-3-yl)phenyl]ethyl]octadecanamide
CID 139385059
N-[1-[2-(2-aminopropan-2-yl)phenyl]propyl]prop-2-enamide;hydrochloride
CID 173236234
(9Z,12E)-N-[(1R)-1-phenylethyl]octadeca-9,12-dienamide
CID 71588891
(Z)-N-(2-phenylpropan-2-yl)octadec-9-enamide
CID 174358193
[(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate
CID 11408727
(Z)-N-(1-hydroxypropyl)octadec-9-enamide
CID 159234063
N-(1-hydroxypropyl)octadec-9-enamide
CID 173100220
(Z)-N-[2,6-di(propan-2-yl)phenyl]nonadec-10-enamide
CID 71684537
N-(2-phenylpropan-2-yl)octadec-9-enamide;hydrochloride
CID 173172473
N-phenyldocos-13-enamide
CID 54224492
(Z)-N-phenyloctadec-9-enamide
CID 5354590

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-[2-(2-aminopropan-2-yl)phenyl]propyl]octadec-9-enamide?
The IUPAC name of (Z)-N-[1-[2-(2-aminopropan-2-yl)phenyl]propyl]octadec-9-enamide (CID 175384942) is (Z)-N-[1-[2-(2-aminopropan-2-yl)phenyl]propyl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[1-[2-(2-aminopropan-2-yl)phenyl]propyl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[1-[2-(2-aminopropan-2-yl)phenyl]propyl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)NC(CC)c1ccccc1C(C)(C)N.
What is the InChIKey of (Z)-N-[1-[2-(2-aminopropan-2-yl)phenyl]propyl]octadec-9-enamide?
The InChIKey is CZURYOVWMSFRER-YPKPFQOOSA-N. The full InChI is InChI=1S/C30H52N2O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29(33)32-28(6-2)26-23-21-22-24-27(26)30(3,4)31/h13-14,21-24,28H,5-12,15-20,25,31H2,1-4H3,(H,32,33)/b14-13-.
What are the key properties of (Z)-N-[1-[2-(2-aminopropan-2-yl)phenyl]propyl]octadec-9-enamide?
(Z)-N-[1-[2-(2-aminopropan-2-yl)phenyl]propyl]octadec-9-enamide has a molecular weight of 456.76 g/mol, XLogP of 8.49, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1-[2-(2-aminopropan-2-yl)phenyl]propyl]octadec-9-enamide is sourced from PubChem (CID 175384942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).