(E)-3-(4-methoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)prop-2-enamide

C17H25N2O3+ — CID 6998532

IUPAC(E)-3-(4-methoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C17H24N2O3/c1-21-16-6-3-15(4-7-16)5-8-17(20)18-9-2-10-19-11-13-22-14-12-19/h3-8H,2,9-14H2,1H3,(H,18,20)/p+1/b8-5+
InChIKeyNLKUYNSCOGQWQR-VMPITWQZSA-O
MW305.40 g/mol
LogP0.13
Rot. Bonds7

About (E)-3-(4-methoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)prop-2-enamide (PubChem CID 6998532) has the molecular formula C17H25N2O3+ and a molecular weight of 305.40 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)prop-2-enamide
PubChem CID6998532
Molecular FormulaC17H25N2O3+
Molecular Weight305.40 g/mol
Exact Mass305.19
IUPAC Name(E)-3-(4-methoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C17H24N2O3/c1-21-16-6-3-15(4-7-16)5-8-17(20)18-9-2-10-19-11-13-22-14-12-19/h3-8H,2,9-14H2,1H3,(H,18,20)/p+1/b8-5+
InChIKeyNLKUYNSCOGQWQR-VMPITWQZSA-O
XLogP0.13
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
(E)-3-(4-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide
CID 9472420
3-(4-methoxyphenyl)-N-nonylprop-2-enamide
CID 4278604
4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 24705756
N-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4744532
(E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6434079
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972
ethyl-[3-[3-(4-methoxyphenyl)prop-2-enoylamino]propyl]-dimethylazanium
CID 90891358
3-(4-methoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 3985990
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(E)-N-(4-azidobutyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 106386697
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-[2-[2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium
CID 22141787

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)prop-2-enamide (CID 6998532) is (E)-3-(4-methoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCCC[NH+]2CCOCC2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)prop-2-enamide?
The InChIKey is NLKUYNSCOGQWQR-VMPITWQZSA-O. The full InChI is InChI=1S/C17H24N2O3/c1-21-16-6-3-15(4-7-16)5-8-17(20)18-9-2-10-19-11-13-22-14-12-19/h3-8H,2,9-14H2,1H3,(H,18,20)/p+1/b8-5+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)prop-2-enamide has a molecular weight of 305.40 g/mol, XLogP of 0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)prop-2-enamide is sourced from PubChem (CID 6998532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).