(2S)-2-amino-N-hept-6-enyl-N-methyl-3-phenylpropanamide;hydrochloride

C17H27ClN2O — CID 119328123

IUPAC(2S)-2-amino-N-hept-6-enyl-N-methyl-3-phenylpropanamide;hydrochloride
SMILESC=CCCCCCN(C)C(=O)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-3-4-5-6-10-13-19(2)17(20)16(18)14-15-11-8-7-9-12-15;/h3,7-9,11-12,16H,1,4-6,10,13-14,18H2,2H3;1H/t16-;/m0./s1
InChIKeyIIDJJADBZHUKIU-NTISSMGPSA-N
MW310.87 g/mol
LogP3.18
Rot. Bonds9

About (2S)-2-amino-N-hept-6-enyl-N-methyl-3-phenylpropanamide;hydrochloride

(2S)-2-amino-N-hept-6-enyl-N-methyl-3-phenylpropanamide;hydrochloride (PubChem CID 119328123) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is (2S)-2-amino-N-hept-6-enyl-N-methyl-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-hept-6-enyl-N-methyl-3-phenylpropanamide;hydrochloride
PubChem CID119328123
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name(2S)-2-amino-N-hept-6-enyl-N-methyl-3-phenylpropanamide;hydrochloride
SMILESC=CCCCCCN(C)C(=O)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-3-4-5-6-10-13-19(2)17(20)16(18)14-15-11-8-7-9-12-15;/h3,7-9,11-12,16H,1,4-6,10,13-14,18H2,2H3;1H/t16-;/m0./s1
InChIKeyIIDJJADBZHUKIU-NTISSMGPSA-N
XLogP3.18
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.18
H-Bond Donors ≤ 51
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

6-[(2-amino-3-phenylpropanoyl)-methylamino]hexanoic acid
CID 70550691
(2S)-2-amino-N-ethyl-N-methyl-3-phenylpropanamide;hydrochloride
CID 119314932
2-amino-N-methyl-3-phenyl-N-propylpropanamide
CID 43271352
methyl 4-[(2-amino-3-phenylpropanoyl)-methylamino]butanoate
CID 60947770
(2R)-2-amino-N-(3-hydroxybutyl)-N-methyl-3-phenylpropanamide
CID 103797277
[(2S)-2-amino-3-phenylpropanoyl] undec-10-enoate
CID 174650477
[1-[hex-5-enyl(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamic acid
CID 70248343
2-amino-N-hept-6-enyl-N-methylbenzamide
CID 119945566
2-amino-N-(5-hydroxypentyl)-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 107199354
2-amino-N-methyl-N-pent-4-enylbutanamide
CID 115734607
(2S)-2-amino-N-methyl-N-(4-phenylbutyl)butanamide
CID 79024406
(2S)-2-amino-N-[(4-ethylphenyl)methyl]-N-methyl-3-phenylpropanamide;hydrochloride
CID 119266895

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-hept-6-enyl-N-methyl-3-phenylpropanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-hept-6-enyl-N-methyl-3-phenylpropanamide;hydrochloride (CID 119328123) is (2S)-2-amino-N-hept-6-enyl-N-methyl-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-hept-6-enyl-N-methyl-3-phenylpropanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-hept-6-enyl-N-methyl-3-phenylpropanamide;hydrochloride is C=CCCCCCN(C)C(=O)[C@@H](N)Cc1ccccc1.Cl.
What is the InChIKey of (2S)-2-amino-N-hept-6-enyl-N-methyl-3-phenylpropanamide;hydrochloride?
The InChIKey is IIDJJADBZHUKIU-NTISSMGPSA-N. The full InChI is InChI=1S/C17H26N2O.ClH/c1-3-4-5-6-10-13-19(2)17(20)16(18)14-15-11-8-7-9-12-15;/h3,7-9,11-12,16H,1,4-6,10,13-14,18H2,2H3;1H/t16-;/m0./s1.
What are the key properties of (2S)-2-amino-N-hept-6-enyl-N-methyl-3-phenylpropanamide;hydrochloride?
(2S)-2-amino-N-hept-6-enyl-N-methyl-3-phenylpropanamide;hydrochloride has a molecular weight of 310.87 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-hept-6-enyl-N-methyl-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 119328123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).