N-(1-aminoethyl)-N-(3-phenylpentan-3-yl)octadecanamide;hydrochloride

C31H57ClN2O — CID 174806402

IUPACN-(1-aminoethyl)-N-(3-phenylpentan-3-yl)octadecanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(=O)N(C(C)N)C(CC)(CC)c1ccccc1.Cl
InChIInChI=1S/C31H56N2O.ClH/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30(34)33(28(4)32)31(6-2,7-3)29-25-22-21-23-26-29;/h21-23,25-26,28H,5-20,24,27,32H2,1-4H3;1H
InChIKeyARUXOMNIEWWFHE-UHFFFAOYSA-N
MW509.26 g/mol
LogP9.52
Rot. Bonds21

About N-(1-aminoethyl)-N-(3-phenylpentan-3-yl)octadecanamide;hydrochloride

N-(1-aminoethyl)-N-(3-phenylpentan-3-yl)octadecanamide;hydrochloride (PubChem CID 174806402) has the molecular formula C31H57ClN2O and a molecular weight of 509.26 g/mol. Its IUPAC name is N-(1-aminoethyl)-N-(3-phenylpentan-3-yl)octadecanamide;hydrochloride.

Molecular Properties

Compound NameN-(1-aminoethyl)-N-(3-phenylpentan-3-yl)octadecanamide;hydrochloride
PubChem CID174806402
Molecular FormulaC31H57ClN2O
Molecular Weight509.26 g/mol
Exact Mass508.42
IUPAC NameN-(1-aminoethyl)-N-(3-phenylpentan-3-yl)octadecanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(=O)N(C(C)N)C(CC)(CC)c1ccccc1.Cl
InChIInChI=1S/C31H56N2O.ClH/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30(34)33(28(4)32)31(6-2,7-3)29-25-22-21-23-26-29;/h21-23,25-26,28H,5-20,24,27,32H2,1-4H3;1H
InChIKeyARUXOMNIEWWFHE-UHFFFAOYSA-N
XLogP9.52
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.26
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

octadecanoic acid;2-phenylpropan-2-amine;hydrochloride
CID 175449619
6-amino-N-[(2S)-1,3-dihydroxybutan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]decanamide
CID 66729563
N-ethyl-3-phenylpentan-3-amine;octadecanamide;hydrochloride
CID 174665046
N-methyl-N-phenylnonanamide
CID 54136731
N-ethyl-N-phenyloctadecanamide
CID 151424183
2-amino-1-phenyldecan-3-one;hydrochloride
CID 3073894
hexadecanoic acid;4-[(4-hydroxyphenyl)-diphenylmethyl]phenol
CID 159142492
N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyloctanamide
CID 54856883
1-phenylheptadecan-1-one
CID 577626
N-[(1S)-1-hydroxy-3-methoxy-1-phenylpropyl]-N-(trifluoromethyl)hexanamide
CID 70557988
2-amino-2-phenylnonanoic acid;hydrochloride
CID 11208398
trityl hexadecanoate
CID 142645574

Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethyl)-N-(3-phenylpentan-3-yl)octadecanamide;hydrochloride?
The IUPAC name of N-(1-aminoethyl)-N-(3-phenylpentan-3-yl)octadecanamide;hydrochloride (CID 174806402) is N-(1-aminoethyl)-N-(3-phenylpentan-3-yl)octadecanamide;hydrochloride.
What is the SMILES notation for N-(1-aminoethyl)-N-(3-phenylpentan-3-yl)octadecanamide;hydrochloride?
The canonical SMILES for N-(1-aminoethyl)-N-(3-phenylpentan-3-yl)octadecanamide;hydrochloride is CCCCCCCCCCCCCCCCCC(=O)N(C(C)N)C(CC)(CC)c1ccccc1.Cl.
What is the InChIKey of N-(1-aminoethyl)-N-(3-phenylpentan-3-yl)octadecanamide;hydrochloride?
The InChIKey is ARUXOMNIEWWFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56N2O.ClH/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30(34)33(28(4)32)31(6-2,7-3)29-25-22-21-23-26-29;/h21-23,25-26,28H,5-20,24,27,32H2,1-4H3;1H.
What are the key properties of N-(1-aminoethyl)-N-(3-phenylpentan-3-yl)octadecanamide;hydrochloride?
N-(1-aminoethyl)-N-(3-phenylpentan-3-yl)octadecanamide;hydrochloride has a molecular weight of 509.26 g/mol, XLogP of 9.52, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethyl)-N-(3-phenylpentan-3-yl)octadecanamide;hydrochloride is sourced from PubChem (CID 174806402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).