N-[(3-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-methylpent-2-enamide

C17H25ClN2O — CID 72687545

IUPACN-[(3-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-methylpent-2-enamide
SMILESCCC=C(C)C(=O)N(CCN(C)C)Cc1cccc(Cl)c1
InChIInChI=1S/C17H25ClN2O/c1-5-7-14(2)17(21)20(11-10-19(3)4)13-15-8-6-9-16(18)12-15/h6-9,12H,5,10-11,13H2,1-4H3
InChIKeyLEPRNRMYIMVNTQ-UHFFFAOYSA-N
MW308.85 g/mol
LogP3.59
Rot. Bonds7

About N-[(3-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-methylpent-2-enamide

N-[(3-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-methylpent-2-enamide (PubChem CID 72687545) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-methylpent-2-enamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-methylpent-2-enamide
PubChem CID72687545
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC NameN-[(3-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-methylpent-2-enamide
SMILESCCC=C(C)C(=O)N(CCN(C)C)Cc1cccc(Cl)c1
InChIInChI=1S/C17H25ClN2O/c1-5-7-14(2)17(21)20(11-10-19(3)4)13-15-8-6-9-16(18)12-15/h6-9,12H,5,10-11,13H2,1-4H3
InChIKeyLEPRNRMYIMVNTQ-UHFFFAOYSA-N
XLogP3.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-(methoxymethyl)benzamide
CID 60598670
1-[(3-chlorophenyl)methyl]-3,3-diethyl-1-methylurea
CID 115618548
N-[(3-chlorophenyl)methyl]-N-ethyl-2,2-difluoroacetamide
CID 103514771
(2S)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethylbutanamide;hydrochloride
CID 119289151
N-[(3-chlorophenyl)methyl]-N-ethyl-3-(ethylamino)propanamide
CID 55121332
1-[(3-chlorophenyl)methyl-methylamino]propan-2-one
CID 60650818
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]acetamide
CID 60598859
2-amino-N-[(3-chlorophenyl)methyl]-N-ethylbutanediamide
CID 54871050
(2S)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylpentanamide
CID 61163352
3-amino-4-[(3-chlorophenyl)methyl-ethylamino]-4-oxobutanoic acid
CID 64896505
3-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-3-methylbutanamide
CID 64684682
hydrazinyl 3-[(3-chlorophenyl)methyl-methylamino]propanoate
CID 66337674

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-methylpent-2-enamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-methylpent-2-enamide (CID 72687545) is N-[(3-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-methylpent-2-enamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-methylpent-2-enamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-methylpent-2-enamide is CCC=C(C)C(=O)N(CCN(C)C)Cc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-methylpent-2-enamide?
The InChIKey is LEPRNRMYIMVNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O/c1-5-7-14(2)17(21)20(11-10-19(3)4)13-15-8-6-9-16(18)12-15/h6-9,12H,5,10-11,13H2,1-4H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-methylpent-2-enamide?
N-[(3-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-methylpent-2-enamide has a molecular weight of 308.85 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-methylpent-2-enamide is sourced from PubChem (CID 72687545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).