(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide

C14H18N4O3 — CID 108837338

IUPAC(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/N(CCO)CCO)C(=O)NCc1cccnc1
InChIInChI=1S/C14H18N4O3/c15-8-13(11-18(4-6-19)5-7-20)14(21)17-10-12-2-1-3-16-9-12/h1-3,9,11,19-20H,4-7,10H2,(H,17,21)/b13-11-
InChIKeySWQKXCXGTYVPGS-QBFSEMIESA-N
MW290.32 g/mol
LogP-0.61
Rot. Bonds8

About (Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide

(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 108837338) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is (Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID108837338
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/N(CCO)CCO)C(=O)NCc1cccnc1
InChIInChI=1S/C14H18N4O3/c15-8-13(11-18(4-6-19)5-7-20)14(21)17-10-12-2-1-3-16-9-12/h1-3,9,11,19-20H,4-7,10H2,(H,17,21)/b13-11-
InChIKeySWQKXCXGTYVPGS-QBFSEMIESA-N
XLogP-0.61
TPSA109.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-0.61
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)-3-[benzyl(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837436
(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837383
(Z)-2-cyano-3-(4-fluoroanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837358
(Z)-3-(azepan-1-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837414
(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 17373391
(Z)-3-(4-chloroanilino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837382
(E)-2-cyano-3-(furan-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 40527924
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837591
(E)-2-cyano-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 112979558
(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837522
(E)-2-cyano-3-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 82108739
(Z)-2-cyano-3-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837477

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 108837338) is (Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide is N#C/C(=C/N(CCO)CCO)C(=O)NCc1cccnc1.
What is the InChIKey of (Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is SWQKXCXGTYVPGS-QBFSEMIESA-N. The full InChI is InChI=1S/C14H18N4O3/c15-8-13(11-18(4-6-19)5-7-20)14(21)17-10-12-2-1-3-16-9-12/h1-3,9,11,19-20H,4-7,10H2,(H,17,21)/b13-11-.
What are the key properties of (Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?
(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 290.32 g/mol, XLogP of -0.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 108837338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).