N-(2-phenylpropan-2-yl)octadec-9-enamide;hydrochloride

C27H46ClNO — CID 173172473

IUPACN-(2-phenylpropan-2-yl)octadec-9-enamide;hydrochloride
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(C)(C)c1ccccc1.Cl
InChIInChI=1S/C27H45NO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-26(29)28-27(2,3)25-22-19-18-20-23-25;/h11-12,18-20,22-23H,4-10,13-17,21,24H2,1-3H3,(H,28,29);1H
InChIKeyNXLGVWPRTVNYEJ-UHFFFAOYSA-N
MW436.12 g/mol
LogP8.50
Rot. Bonds17

About N-(2-phenylpropan-2-yl)octadec-9-enamide;hydrochloride

N-(2-phenylpropan-2-yl)octadec-9-enamide;hydrochloride (PubChem CID 173172473) has the molecular formula C27H46ClNO and a molecular weight of 436.12 g/mol. Its IUPAC name is N-(2-phenylpropan-2-yl)octadec-9-enamide;hydrochloride.

Molecular Properties

Compound NameN-(2-phenylpropan-2-yl)octadec-9-enamide;hydrochloride
PubChem CID173172473
Molecular FormulaC27H46ClNO
Molecular Weight436.12 g/mol
Exact Mass435.33
IUPAC NameN-(2-phenylpropan-2-yl)octadec-9-enamide;hydrochloride
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(C)(C)c1ccccc1.Cl
InChIInChI=1S/C27H45NO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-26(29)28-27(2,3)25-22-19-18-20-23-25;/h11-12,18-20,22-23H,4-10,13-17,21,24H2,1-3H3,(H,28,29);1H
InChIKeyNXLGVWPRTVNYEJ-UHFFFAOYSA-N
XLogP8.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.12
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(Z)-N-(2-phenylpropan-2-yl)octadec-9-enamide
CID 174358193
2-(hexanoylamino)-2-phenylpropanoic acid
CID 62487129
(Z)-N-phenyloctadec-9-enamide
CID 5354590
N-phenyldocos-13-enamide
CID 54224492
N-benzyldocos-13-enamide;hydrochloride
CID 173286408
N-(1-amino-2-phenylpropan-2-yl)heptanamide
CID 105060397
N-(1-bromo-2-phenylpropan-2-yl)octanamide
CID 105059946
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
N-(1,2-diphenylpropan-2-yl)hexanamide
CID 139775131
3-bromo-N-(2-phenylpropan-2-yl)propanamide
CID 13142348
N-tritylpentanamide
CID 71163215
(Z)-N-pyridin-2-yloctadec-9-enamide
CID 145189388

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylpropan-2-yl)octadec-9-enamide;hydrochloride?
The IUPAC name of N-(2-phenylpropan-2-yl)octadec-9-enamide;hydrochloride (CID 173172473) is N-(2-phenylpropan-2-yl)octadec-9-enamide;hydrochloride.
What is the SMILES notation for N-(2-phenylpropan-2-yl)octadec-9-enamide;hydrochloride?
The canonical SMILES for N-(2-phenylpropan-2-yl)octadec-9-enamide;hydrochloride is CCCCCCCCC=CCCCCCCCC(=O)NC(C)(C)c1ccccc1.Cl.
What is the InChIKey of N-(2-phenylpropan-2-yl)octadec-9-enamide;hydrochloride?
The InChIKey is NXLGVWPRTVNYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-26(29)28-27(2,3)25-22-19-18-20-23-25;/h11-12,18-20,22-23H,4-10,13-17,21,24H2,1-3H3,(H,28,29);1H.
What are the key properties of N-(2-phenylpropan-2-yl)octadec-9-enamide;hydrochloride?
N-(2-phenylpropan-2-yl)octadec-9-enamide;hydrochloride has a molecular weight of 436.12 g/mol, XLogP of 8.50, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylpropan-2-yl)octadec-9-enamide;hydrochloride is sourced from PubChem (CID 173172473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).