N-[3-[benzyl(methyl)amino]butyl]octadecanamide;hydrochloride

C30H55ClN2O — CID 175021170

IUPACN-[3-[benzyl(methyl)amino]butyl]octadecanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC(C)N(C)Cc1ccccc1.Cl
InChIInChI=1S/C30H54N2O.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-30(33)31-26-25-28(2)32(3)27-29-22-19-18-20-23-29;/h18-20,22-23,28H,4-17,21,24-27H2,1-3H3,(H,31,33);1H
InChIKeyJOAVCRWVZSGZEF-UHFFFAOYSA-N
MW495.24 g/mol
LogP8.70
Rot. Bonds22

About N-[3-[benzyl(methyl)amino]butyl]octadecanamide;hydrochloride

N-[3-[benzyl(methyl)amino]butyl]octadecanamide;hydrochloride (PubChem CID 175021170) has the molecular formula C30H55ClN2O and a molecular weight of 495.24 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]butyl]octadecanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]butyl]octadecanamide;hydrochloride
PubChem CID175021170
Molecular FormulaC30H55ClN2O
Molecular Weight495.24 g/mol
Exact Mass494.40
IUPAC NameN-[3-[benzyl(methyl)amino]butyl]octadecanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC(C)N(C)Cc1ccccc1.Cl
InChIInChI=1S/C30H54N2O.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-30(33)31-26-25-28(2)32(3)27-29-22-19-18-20-23-29;/h18-20,22-23,28H,4-17,21,24-27H2,1-3H3,(H,31,33);1H
InChIKeyJOAVCRWVZSGZEF-UHFFFAOYSA-N
XLogP8.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.24
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[benzyl(methyl)amino]propyl]octanamide
CID 173154177
3-amino-N-[3-[benzyl(methyl)amino]butyl]-3-phenylpropanamide;dihydrochloride
CID 119954189
N-benzyl-N-methylheptan-2-amine
CID 101048002
N-[3-[benzyl(methyl)amino]butyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111560761
N-(3-amino-3-phenylpropyl)octanamide
CID 80506646
N-benzylundecanamide
CID 5078198
N-(4-phenylbutyl)hexanamide
CID 4985988
3-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111719405
N-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]dodecanamide
CID 25172177
N-[3-[benzyl(methyl)amino]butyl]-1-hydroxycyclopentane-1-carboxamide
CID 111565556
N-(2-phenylmethoxyethyl)octadecanamide
CID 3875168
(4S)-N-hexyl-4-(methylamino)-5-phenylpentanamide
CID 142497406

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)amino]butyl]octadecanamide;hydrochloride?
The IUPAC name of N-[3-[benzyl(methyl)amino]butyl]octadecanamide;hydrochloride (CID 175021170) is N-[3-[benzyl(methyl)amino]butyl]octadecanamide;hydrochloride.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]butyl]octadecanamide;hydrochloride?
The canonical SMILES for N-[3-[benzyl(methyl)amino]butyl]octadecanamide;hydrochloride is CCCCCCCCCCCCCCCCCC(=O)NCCC(C)N(C)Cc1ccccc1.Cl.
What is the InChIKey of N-[3-[benzyl(methyl)amino]butyl]octadecanamide;hydrochloride?
The InChIKey is JOAVCRWVZSGZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N2O.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-30(33)31-26-25-28(2)32(3)27-29-22-19-18-20-23-29;/h18-20,22-23,28H,4-17,21,24-27H2,1-3H3,(H,31,33);1H.
What are the key properties of N-[3-[benzyl(methyl)amino]butyl]octadecanamide;hydrochloride?
N-[3-[benzyl(methyl)amino]butyl]octadecanamide;hydrochloride has a molecular weight of 495.24 g/mol, XLogP of 8.70, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]butyl]octadecanamide;hydrochloride is sourced from PubChem (CID 175021170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).