(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylanilino)-2-cyanoprop-2-enamide

C22H23N3O3 — CID 108841384

IUPAC(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylanilino)-2-cyanoprop-2-enamide
SMILESCCCCc1ccc(N/C=C(/C#N)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H23N3O3/c1-2-3-4-16-5-8-19(9-6-16)24-14-18(12-23)22(26)25-13-17-7-10-20-21(11-17)28-15-27-20/h5-11,14,24H,2-4,13,15H2,1H3,(H,25,26)/b18-14-
InChIKeyUIXZPBMFCXJEDN-JXAWBTAJSA-N
MW377.44 g/mol
LogP3.89
Rot. Bonds8

About (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylanilino)-2-cyanoprop-2-enamide

(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylanilino)-2-cyanoprop-2-enamide (PubChem CID 108841384) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylanilino)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylanilino)-2-cyanoprop-2-enamide
PubChem CID108841384
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylanilino)-2-cyanoprop-2-enamide
SMILESCCCCc1ccc(N/C=C(/C#N)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H23N3O3/c1-2-3-4-16-5-8-19(9-6-16)24-14-18(12-23)22(26)25-13-17-7-10-20-21(11-17)28-15-27-20/h5-11,14,24H,2-4,13,15H2,1H3,(H,25,26)/b18-14-
InChIKeyUIXZPBMFCXJEDN-JXAWBTAJSA-N
XLogP3.89
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.89
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)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108841508
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108841493
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-(dimethylamino)anilino]prop-2-enamide
CID 108841578
(E)-3-(1,3-benzodioxol-5-ylamino)-N-benzyl-2-cyanoprop-2-enamide
CID 7459698
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide
CID 108841591
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enamide
CID 108841387
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108841413
(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839027
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide
CID 108841544
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide
CID 108841624
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea
CID 2193473
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enamide
CID 108841489

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylanilino)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylanilino)-2-cyanoprop-2-enamide (CID 108841384) is (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylanilino)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylanilino)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylanilino)-2-cyanoprop-2-enamide is CCCCc1ccc(N/C=C(/C#N)C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylanilino)-2-cyanoprop-2-enamide?
The InChIKey is UIXZPBMFCXJEDN-JXAWBTAJSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-2-3-4-16-5-8-19(9-6-16)24-14-18(12-23)22(26)25-13-17-7-10-20-21(11-17)28-15-27-20/h5-11,14,24H,2-4,13,15H2,1H3,(H,25,26)/b18-14-.
What are the key properties of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylanilino)-2-cyanoprop-2-enamide?
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylanilino)-2-cyanoprop-2-enamide has a molecular weight of 377.44 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylanilino)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108841384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).