N-[4-(diethylamino)-2-methylphenyl]-3-(prop-2-enylamino)propanamide

C17H27N3O — CID 109012165

IUPACN-[4-(diethylamino)-2-methylphenyl]-3-(prop-2-enylamino)propanamide
SMILESC=CCNCCC(=O)Nc1ccc(N(CC)CC)cc1C
InChIInChI=1S/C17H27N3O/c1-5-11-18-12-10-17(21)19-16-9-8-15(13-14(16)4)20(6-2)7-3/h5,8-9,13,18H,1,6-7,10-12H2,2-4H3,(H,19,21)
InChIKeyXGZKQLJYEIFYGA-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.95
Rot. Bonds9

About N-[4-(diethylamino)-2-methylphenyl]-3-(prop-2-enylamino)propanamide

N-[4-(diethylamino)-2-methylphenyl]-3-(prop-2-enylamino)propanamide (PubChem CID 109012165) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-3-(prop-2-enylamino)propanamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-3-(prop-2-enylamino)propanamide
PubChem CID109012165
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-3-(prop-2-enylamino)propanamide
SMILESC=CCNCCC(=O)Nc1ccc(N(CC)CC)cc1C
InChIInChI=1S/C17H27N3O/c1-5-11-18-12-10-17(21)19-16-9-8-15(13-14(16)4)20(6-2)7-3/h5,8-9,13,18H,1,6-7,10-12H2,2-4H3,(H,19,21)
InChIKeyXGZKQLJYEIFYGA-UHFFFAOYSA-N
XLogP2.95
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 837078
N-[4-(diethylamino)-2-methylphenyl]-3-[(4-methylphenyl)methylamino]propanamide
CID 109020065
N-[4-(diethylamino)-2-methylphenyl]-3-[(2-methylphenyl)methylamino]propanamide
CID 109019401
4-amino-N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 22692306
N-[4-(diethylamino)-2-methylphenyl]-3-(pyridin-4-ylmethylamino)propanamide
CID 109024075
N-[4-(diethylamino)-2-methylphenyl]-3-[(2-fluorophenyl)methylamino]propanamide
CID 109020993
3-[2-(cyclohexen-1-yl)ethylamino]-N-[4-(diethylamino)-2-methylphenyl]propanamide
CID 109014975
3-(3-acetamidoanilino)-N-[4-(diethylamino)-2-methylphenyl]propanamide
CID 109041180
N-[4-(diethylamino)-2-methylphenyl]-3-(3-fluoroanilino)propanamide
CID 109042083
N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]pentanamide
CID 113001639
N-[4-(diethylamino)-2-methylphenyl]-3-(2-methoxyanilino)propanamide
CID 109039466
1-N'-[4-(diethylamino)-2-methylphenyl]-1-N-prop-2-enylcyclopropane-1,1-dicarboxamide
CID 108970964

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-3-(prop-2-enylamino)propanamide?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-3-(prop-2-enylamino)propanamide (CID 109012165) is N-[4-(diethylamino)-2-methylphenyl]-3-(prop-2-enylamino)propanamide.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-3-(prop-2-enylamino)propanamide?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-3-(prop-2-enylamino)propanamide is C=CCNCCC(=O)Nc1ccc(N(CC)CC)cc1C.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-3-(prop-2-enylamino)propanamide?
The InChIKey is XGZKQLJYEIFYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-5-11-18-12-10-17(21)19-16-9-8-15(13-14(16)4)20(6-2)7-3/h5,8-9,13,18H,1,6-7,10-12H2,2-4H3,(H,19,21).
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-3-(prop-2-enylamino)propanamide?
N-[4-(diethylamino)-2-methylphenyl]-3-(prop-2-enylamino)propanamide has a molecular weight of 289.42 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-2-methylphenyl]-3-(prop-2-enylamino)propanamide is sourced from PubChem (CID 109012165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).