(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide

C20H29N3O3 — CID 108836950

IUPAC(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\NCCc1ccc(OC)cc1
InChIInChI=1S/C20H29N3O3/c1-3-4-13-26-14-5-11-23-20(24)18(15-21)16-22-12-10-17-6-8-19(25-2)9-7-17/h6-9,16,22H,3-5,10-14H2,1-2H3,(H,23,24)/b18-16-
InChIKeyAVIDGGVBFZDZDI-VLGSPTGOSA-N
MW359.47 g/mol
LogP2.56
Rot. Bonds13

About (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide

(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide (PubChem CID 108836950) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
PubChem CID108836950
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\NCCc1ccc(OC)cc1
InChIInChI=1S/C20H29N3O3/c1-3-4-13-26-14-5-11-23-20(24)18(15-21)16-22-12-10-17-6-8-19(25-2)9-7-17/h6-9,16,22H,3-5,10-14H2,1-2H3,(H,23,24)/b18-16-
InChIKeyAVIDGGVBFZDZDI-VLGSPTGOSA-N
XLogP2.56
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108833979
(Z)-3-(butylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838801
(Z)-N-butyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide
CID 108833807
(Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838932
ethyl 3-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate
CID 108839075
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836864
(Z)-3-(benzylamino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108836959
(Z)-2-cyano-3-(3-ethoxypropylamino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829137
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enamide
CID 108837064
(Z)-N-(3-butoxypropyl)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enamide
CID 108837020
(Z)-2-cyano-3-(4-methoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838787
(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839097

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide?
The IUPAC name of (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide (CID 108836950) is (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide is CCCCOCCCNC(=O)/C(C#N)=C\NCCc1ccc(OC)cc1.
What is the InChIKey of (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide?
The InChIKey is AVIDGGVBFZDZDI-VLGSPTGOSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-3-4-13-26-14-5-11-23-20(24)18(15-21)16-22-12-10-17-6-8-19(25-2)9-7-17/h6-9,16,22H,3-5,10-14H2,1-2H3,(H,23,24)/b18-16-.
What are the key properties of (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide?
(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide has a molecular weight of 359.47 g/mol, XLogP of 2.56, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide is sourced from PubChem (CID 108836950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).