(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(3-methoxyanilino)prop-2-enamide

C15H19N3O4 — CID 108844433

IUPAC(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(3-methoxyanilino)prop-2-enamide
SMILESCOc1cccc(N/C=C(/C#N)C(=O)N(CCO)CCO)c1
InChIInChI=1S/C15H19N3O4/c1-22-14-4-2-3-13(9-14)17-11-12(10-16)15(21)18(5-7-19)6-8-20/h2-4,9,11,17,19-20H,5-8H2,1H3/b12-11-
InChIKeyICRNGURYJFDCHR-QXMHVHEDSA-N
MW305.33 g/mol
LogP0.33
Rot. Bonds8

About (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(3-methoxyanilino)prop-2-enamide

(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(3-methoxyanilino)prop-2-enamide (PubChem CID 108844433) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(3-methoxyanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(3-methoxyanilino)prop-2-enamide
PubChem CID108844433
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(3-methoxyanilino)prop-2-enamide
SMILESCOc1cccc(N/C=C(/C#N)C(=O)N(CCO)CCO)c1
InChIInChI=1S/C15H19N3O4/c1-22-14-4-2-3-13(9-14)17-11-12(10-16)15(21)18(5-7-19)6-8-20/h2-4,9,11,17,19-20H,5-8H2,1H3/b12-11-
InChIKeyICRNGURYJFDCHR-QXMHVHEDSA-N
XLogP0.33
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(2-chloroethyl)-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 108854494
2-cyano-3-(3-methoxyanilino)prop-2-enethioamide
CID 4262170
(E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 7459691
(Z)-2-cyano-3-(3-methoxyanilino)-N-(2-methylphenyl)prop-2-enamide
CID 108821409
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 108839639
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108844509
methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 19629055
(E)-3-(3-methoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 705339
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(3-methoxyanilino)prop-2-enamide
CID 108842945
(Z)-2-cyano-3-(2-fluoroanilino)-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844443
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844639
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(3-methoxyanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(3-methoxyanilino)prop-2-enamide (CID 108844433) is (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(3-methoxyanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(3-methoxyanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(3-methoxyanilino)prop-2-enamide is COc1cccc(N/C=C(/C#N)C(=O)N(CCO)CCO)c1.
What is the InChIKey of (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(3-methoxyanilino)prop-2-enamide?
The InChIKey is ICRNGURYJFDCHR-QXMHVHEDSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-22-14-4-2-3-13(9-14)17-11-12(10-16)15(21)18(5-7-19)6-8-20/h2-4,9,11,17,19-20H,5-8H2,1H3/b12-11-.
What are the key properties of (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(3-methoxyanilino)prop-2-enamide?
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(3-methoxyanilino)prop-2-enamide has a molecular weight of 305.33 g/mol, XLogP of 0.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(3-methoxyanilino)prop-2-enamide is sourced from PubChem (CID 108844433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).