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

C19H20N4O2 — CID 108837436

IUPAC(Z)-3-[benzyl(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/N(CCO)Cc1ccccc1)C(=O)NCc1cccnc1
InChIInChI=1S/C19H20N4O2/c20-11-18(19(25)22-13-17-7-4-8-21-12-17)15-23(9-10-24)14-16-5-2-1-3-6-16/h1-8,12,15,24H,9-10,13-14H2,(H,22,25)/b18-15-
InChIKeyJIGSNXRBHHAEGN-SDXDJHTJSA-N
MW336.40 g/mol
LogP1.60
Rot. Bonds8

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

(Z)-3-[benzyl(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 108837436) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is (Z)-3-[benzyl(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[benzyl(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID108837436
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name(Z)-3-[benzyl(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/N(CCO)Cc1ccccc1)C(=O)NCc1cccnc1
InChIInChI=1S/C19H20N4O2/c20-11-18(19(25)22-13-17-7-4-8-21-12-17)15-23(9-10-24)14-16-5-2-1-3-6-16/h1-8,12,15,24H,9-10,13-14H2,(H,22,25)/b18-15-
InChIKeyJIGSNXRBHHAEGN-SDXDJHTJSA-N
XLogP1.60
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[bis(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837338
(Z)-N-benzyl-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108842244
(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837383
(Z)-3-[benzyl(2-hydroxyethyl)amino]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827409
(Z)-N-(4-acetamidophenyl)-3-[benzyl(2-hydroxyethyl)amino]-2-cyanoprop-2-enamide
CID 108818639
(Z)-3-[benzyl(2-hydroxyethyl)amino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824426
(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837495
(Z)-3-(azepan-1-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837414
(Z)-2-cyano-3-(1-phenylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837326
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837591
(Z)-N-benzyl-2-cyano-3-[ethyl(2-pyridin-4-ylethyl)amino]prop-2-enamide
CID 108842279
(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-[benzyl(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-3-[benzyl(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 108837436) is (Z)-3-[benzyl(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[benzyl(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[benzyl(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide is N#C/C(=C/N(CCO)Cc1ccccc1)C(=O)NCc1cccnc1.
What is the InChIKey of (Z)-3-[benzyl(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is JIGSNXRBHHAEGN-SDXDJHTJSA-N. The full InChI is InChI=1S/C19H20N4O2/c20-11-18(19(25)22-13-17-7-4-8-21-12-17)15-23(9-10-24)14-16-5-2-1-3-6-16/h1-8,12,15,24H,9-10,13-14H2,(H,22,25)/b18-15-.
What are the key properties of (Z)-3-[benzyl(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?
(Z)-3-[benzyl(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 336.40 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[benzyl(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 108837436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).