N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-4-(methylamino)butanamide;hydrochloride

C17H27ClN2O3 — CID 119763447

IUPACN-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-4-(methylamino)butanamide;hydrochloride
SMILESC=CCc1cc(CNC(=O)CCCNC)cc(OC)c1OC.Cl
InChIInChI=1S/C17H26N2O3.ClH/c1-5-7-14-10-13(11-15(21-3)17(14)22-4)12-19-16(20)8-6-9-18-2;/h5,10-11,18H,1,6-9,12H2,2-4H3,(H,19,20);1H
InChIKeyYXCNUFPPUJHBOS-UHFFFAOYSA-N
MW342.87 g/mol
LogP2.47
Rot. Bonds10

About N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-4-(methylamino)butanamide;hydrochloride

N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-4-(methylamino)butanamide;hydrochloride (PubChem CID 119763447) has the molecular formula C17H27ClN2O3 and a molecular weight of 342.87 g/mol. Its IUPAC name is N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-4-(methylamino)butanamide;hydrochloride.

Molecular Properties

Compound NameN-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-4-(methylamino)butanamide;hydrochloride
PubChem CID119763447
Molecular FormulaC17H27ClN2O3
Molecular Weight342.87 g/mol
Exact Mass342.17
IUPAC NameN-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-4-(methylamino)butanamide;hydrochloride
SMILESC=CCc1cc(CNC(=O)CCCNC)cc(OC)c1OC.Cl
InChIInChI=1S/C17H26N2O3.ClH/c1-5-7-14-10-13(11-15(21-3)17(14)22-4)12-19-16(20)8-6-9-18-2;/h5,10-11,18H,1,6-9,12H2,2-4H3,(H,19,20);1H
InChIKeyYXCNUFPPUJHBOS-UHFFFAOYSA-N
XLogP2.47
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-(methylamino)acetamide;hydrochloride
CID 119763455
4-(methylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
CID 61273980
3-amino-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]propanamide;hydrochloride
CID 119311803
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylpropanamide
CID 49367786
4-[3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]-3-oxopropyl]benzoic acid
CID 119183354
(2R)-2-amino-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]propanamide;hydrochloride
CID 119311821
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-(furan-2-yl)propanamide
CID 49367800
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride
CID 119731406
3,4-dimethoxy-N-[4-(methylamino)-4-oxobutyl]-5-prop-2-enylbenzamide
CID 155945725
N-[3-(methylamino)propyl]-3-(3,4,5-trimethoxyphenyl)propanamide;hydrochloride
CID 119430660
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227752
3-amino-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119763451

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-4-(methylamino)butanamide;hydrochloride?
The IUPAC name of N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-4-(methylamino)butanamide;hydrochloride (CID 119763447) is N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-4-(methylamino)butanamide;hydrochloride.
What is the SMILES notation for N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-4-(methylamino)butanamide;hydrochloride?
The canonical SMILES for N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-4-(methylamino)butanamide;hydrochloride is C=CCc1cc(CNC(=O)CCCNC)cc(OC)c1OC.Cl.
What is the InChIKey of N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-4-(methylamino)butanamide;hydrochloride?
The InChIKey is YXCNUFPPUJHBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3.ClH/c1-5-7-14-10-13(11-15(21-3)17(14)22-4)12-19-16(20)8-6-9-18-2;/h5,10-11,18H,1,6-9,12H2,2-4H3,(H,19,20);1H.
What are the key properties of N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-4-(methylamino)butanamide;hydrochloride?
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-4-(methylamino)butanamide;hydrochloride has a molecular weight of 342.87 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-4-(methylamino)butanamide;hydrochloride is sourced from PubChem (CID 119763447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).