3-[3-(dimethylamino)propyl-[(E)-3-phenylprop-2-enoyl]amino]propanoic acid

C17H24N2O3 — CID 82325965

IUPAC3-[3-(dimethylamino)propyl-[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
SMILESCN(C)CCCN(CCC(=O)O)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H24N2O3/c1-18(2)12-6-13-19(14-11-17(21)22)16(20)10-9-15-7-4-3-5-8-15/h3-5,7-10H,6,11-14H2,1-2H3,(H,21,22)/b10-9+
InChIKeyQLTTYWGSZXQXGD-MDZDMXLPSA-N
MW304.39 g/mol
LogP1.95
Rot. Bonds9

About 3-[3-(dimethylamino)propyl-[(E)-3-phenylprop-2-enoyl]amino]propanoic acid

3-[3-(dimethylamino)propyl-[(E)-3-phenylprop-2-enoyl]amino]propanoic acid (PubChem CID 82325965) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl-[(E)-3-phenylprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl-[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
PubChem CID82325965
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name3-[3-(dimethylamino)propyl-[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
SMILESCN(C)CCCN(CCC(=O)O)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H24N2O3/c1-18(2)12-6-13-19(14-11-17(21)22)16(20)10-9-15-7-4-3-5-8-15/h3-5,7-10H,6,11-14H2,1-2H3,(H,21,22)/b10-9+
InChIKeyQLTTYWGSZXQXGD-MDZDMXLPSA-N
XLogP1.95
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dimethylamino)ethyl-[(E)-3-phenylprop-2-enoyl]amino]acetic acid
CID 103802756
N,N-bis(3-hydroxypropyl)-3-phenylprop-2-enamide
CID 176654258
N-(3-aminopropyl)-N-[4-[3-aminopropyl(3-phenylprop-2-enoyl)amino]butyl]-3-phenylprop-2-enamide
CID 85302044
N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 4166232
(Z)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 98926306
N-[3-(dimethylamino)propyl]-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 3364867
3-[ethyl-[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoic acid
CID 61007114
3-[3-(dimethylamino)propyl-(2-fluorobenzoyl)amino]propanoic acid
CID 82324770
(E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 60559458
(E)-N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 52726416
(Z)-N,N-dibenzyl-3-phenylprop-2-enamide
CID 11163228
4-(dimethylamino)butyl (E)-3-phenylprop-2-enoate
CID 21249779

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl-[(E)-3-phenylprop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[3-(dimethylamino)propyl-[(E)-3-phenylprop-2-enoyl]amino]propanoic acid (CID 82325965) is 3-[3-(dimethylamino)propyl-[(E)-3-phenylprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[3-(dimethylamino)propyl-[(E)-3-phenylprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[3-(dimethylamino)propyl-[(E)-3-phenylprop-2-enoyl]amino]propanoic acid is CN(C)CCCN(CCC(=O)O)C(=O)/C=C/c1ccccc1.
What is the InChIKey of 3-[3-(dimethylamino)propyl-[(E)-3-phenylprop-2-enoyl]amino]propanoic acid?
The InChIKey is QLTTYWGSZXQXGD-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-18(2)12-6-13-19(14-11-17(21)22)16(20)10-9-15-7-4-3-5-8-15/h3-5,7-10H,6,11-14H2,1-2H3,(H,21,22)/b10-9+.
What are the key properties of 3-[3-(dimethylamino)propyl-[(E)-3-phenylprop-2-enoyl]amino]propanoic acid?
3-[3-(dimethylamino)propyl-[(E)-3-phenylprop-2-enoyl]amino]propanoic acid has a molecular weight of 304.39 g/mol, XLogP of 1.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl-[(E)-3-phenylprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 82325965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).