N-ethyl-3-phenylpentan-3-amine;octadecanamide;hydrochloride

C31H59ClN2O — CID 174665046

IUPACN-ethyl-3-phenylpentan-3-amine;octadecanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(N)=O.CCNC(CC)(CC)c1ccccc1.Cl
InChIInChI=1S/C18H37NO.C13H21N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-13(5-2,14-6-3)12-10-8-7-9-11-12;/h2-17H2,1H3,(H2,19,20);7-11,14H,4-6H2,1-3H3;1H
InChIKeyFQSOVUKTVFWDJU-UHFFFAOYSA-N
MW511.28 g/mol
LogP9.47
Rot. Bonds21

About N-ethyl-3-phenylpentan-3-amine;octadecanamide;hydrochloride

N-ethyl-3-phenylpentan-3-amine;octadecanamide;hydrochloride (PubChem CID 174665046) has the molecular formula C31H59ClN2O and a molecular weight of 511.28 g/mol. Its IUPAC name is N-ethyl-3-phenylpentan-3-amine;octadecanamide;hydrochloride.

Molecular Properties

Compound NameN-ethyl-3-phenylpentan-3-amine;octadecanamide;hydrochloride
PubChem CID174665046
Molecular FormulaC31H59ClN2O
Molecular Weight511.28 g/mol
Exact Mass510.43
IUPAC NameN-ethyl-3-phenylpentan-3-amine;octadecanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(N)=O.CCNC(CC)(CC)c1ccccc1.Cl
InChIInChI=1S/C18H37NO.C13H21N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-13(5-2,14-6-3)12-10-8-7-9-11-12;/h2-17H2,1H3,(H2,19,20);7-11,14H,4-6H2,1-3H3;1H
InChIKeyFQSOVUKTVFWDJU-UHFFFAOYSA-N
XLogP9.47
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.28
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 175449619
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nonacosanamide
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tetradecanamide
CID 175692014
tetrapentacontanamide
CID 139682680
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benzene-1,3,5-tricarboxylic acid;tris(octanamide)
CID 67992226
dodecanamide;N-methylmethanamine
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CID 87511414

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-phenylpentan-3-amine;octadecanamide;hydrochloride?
The IUPAC name of N-ethyl-3-phenylpentan-3-amine;octadecanamide;hydrochloride (CID 174665046) is N-ethyl-3-phenylpentan-3-amine;octadecanamide;hydrochloride.
What is the SMILES notation for N-ethyl-3-phenylpentan-3-amine;octadecanamide;hydrochloride?
The canonical SMILES for N-ethyl-3-phenylpentan-3-amine;octadecanamide;hydrochloride is CCCCCCCCCCCCCCCCCC(N)=O.CCNC(CC)(CC)c1ccccc1.Cl.
What is the InChIKey of N-ethyl-3-phenylpentan-3-amine;octadecanamide;hydrochloride?
The InChIKey is FQSOVUKTVFWDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO.C13H21N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-13(5-2,14-6-3)12-10-8-7-9-11-12;/h2-17H2,1H3,(H2,19,20);7-11,14H,4-6H2,1-3H3;1H.
What are the key properties of N-ethyl-3-phenylpentan-3-amine;octadecanamide;hydrochloride?
N-ethyl-3-phenylpentan-3-amine;octadecanamide;hydrochloride has a molecular weight of 511.28 g/mol, XLogP of 9.47, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-phenylpentan-3-amine;octadecanamide;hydrochloride is sourced from PubChem (CID 174665046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).