(E)-3-[4-(dimethylamino)phenyl]-N-[2-(4-methoxyphenyl)propan-2-yl]prop-2-enamide

C21H26N2O2 — CID 110440834

IUPAC(E)-3-[4-(dimethylamino)phenyl]-N-[2-(4-methoxyphenyl)propan-2-yl]prop-2-enamide
SMILESCOc1ccc(C(C)(C)NC(=O)/C=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C21H26N2O2/c1-21(2,17-9-13-19(25-5)14-10-17)22-20(24)15-8-16-6-11-18(12-7-16)23(3)4/h6-15H,1-5H3,(H,22,24)/b15-8+
InChIKeyZGMDABKRKZOTNP-OVCLIPMQSA-N
MW338.45 g/mol
LogP3.83
Rot. Bonds6

About (E)-3-[4-(dimethylamino)phenyl]-N-[2-(4-methoxyphenyl)propan-2-yl]prop-2-enamide

(E)-3-[4-(dimethylamino)phenyl]-N-[2-(4-methoxyphenyl)propan-2-yl]prop-2-enamide (PubChem CID 110440834) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-N-[2-(4-methoxyphenyl)propan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-N-[2-(4-methoxyphenyl)propan-2-yl]prop-2-enamide
PubChem CID110440834
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-N-[2-(4-methoxyphenyl)propan-2-yl]prop-2-enamide
SMILESCOc1ccc(C(C)(C)NC(=O)/C=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C21H26N2O2/c1-21(2,17-9-13-19(25-5)14-10-17)22-20(24)15-8-16-6-11-18(12-7-16)23(3)4/h6-15H,1-5H3,(H,22,24)/b15-8+
InChIKeyZGMDABKRKZOTNP-OVCLIPMQSA-N
XLogP3.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)prop-2-enamide
CID 46554675
(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 5355141
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
(E)-3-[4-(dimethylamino)phenyl]-N-[[1-(4-methoxyphenyl)cyclopropyl]methyl]prop-2-enamide
CID 110440822
3-methoxy-5-(4-methoxyphenyl)penta-2,4-dienoic acid
CID 71336334
(E)-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 103839582
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
4-tert-butyl-N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17235009
N-methoxy-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 54257265
3-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 115427323

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-N-[2-(4-methoxyphenyl)propan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-N-[2-(4-methoxyphenyl)propan-2-yl]prop-2-enamide (CID 110440834) is (E)-3-[4-(dimethylamino)phenyl]-N-[2-(4-methoxyphenyl)propan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-N-[2-(4-methoxyphenyl)propan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-N-[2-(4-methoxyphenyl)propan-2-yl]prop-2-enamide is COc1ccc(C(C)(C)NC(=O)/C=C/c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-N-[2-(4-methoxyphenyl)propan-2-yl]prop-2-enamide?
The InChIKey is ZGMDABKRKZOTNP-OVCLIPMQSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-21(2,17-9-13-19(25-5)14-10-17)22-20(24)15-8-16-6-11-18(12-7-16)23(3)4/h6-15H,1-5H3,(H,22,24)/b15-8+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-N-[2-(4-methoxyphenyl)propan-2-yl]prop-2-enamide?
(E)-3-[4-(dimethylamino)phenyl]-N-[2-(4-methoxyphenyl)propan-2-yl]prop-2-enamide has a molecular weight of 338.45 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]-N-[2-(4-methoxyphenyl)propan-2-yl]prop-2-enamide is sourced from PubChem (CID 110440834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).