(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide

C21H28N4O2 — CID 108837168

IUPAC(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\NCCc1c[nH]c2ccccc12
InChIInChI=1S/C21H28N4O2/c1-2-3-12-27-13-6-10-24-21(26)18(14-22)15-23-11-9-17-16-25-20-8-5-4-7-19(17)20/h4-5,7-8,15-16,23,25H,2-3,6,9-13H2,1H3,(H,24,26)/b18-15-
InChIKeyOHFMPAJAYNHCIS-SDXDJHTJSA-N
MW368.48 g/mol
LogP3.03
Rot. Bonds12

About (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide

(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide (PubChem CID 108837168) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide
PubChem CID108837168
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\NCCc1c[nH]c2ccccc12
InChIInChI=1S/C21H28N4O2/c1-2-3-12-27-13-6-10-24-21(26)18(14-22)15-23-11-9-17-16-25-20-8-5-4-7-19(17)20/h4-5,7-8,15-16,23,25H,2-3,6,9-13H2,1H3,(H,24,26)/b18-15-
InChIKeyOHFMPAJAYNHCIS-SDXDJHTJSA-N
XLogP3.03
TPSA89.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-3-[2-(1H-indol-3-yl)ethylamino]-N-propan-2-ylprop-2-enamide
CID 108829740
(Z)-3-(benzylamino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108836959
(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108836950
(Z)-N-(3-butoxypropyl)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enamide
CID 108837153
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide
CID 108843085
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
CID 108836903
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide
CID 108825650
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108836902
2-cyano-3-(4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 801523
(Z)-N-(3-butoxypropyl)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enamide
CID 108837020
(Z)-N-(3-butoxypropyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108837219
(Z)-2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108833979

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide?
The IUPAC name of (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide (CID 108837168) is (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide is CCCCOCCCNC(=O)/C(C#N)=C\NCCc1c[nH]c2ccccc12.
What is the InChIKey of (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide?
The InChIKey is OHFMPAJAYNHCIS-SDXDJHTJSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-2-3-12-27-13-6-10-24-21(26)18(14-22)15-23-11-9-17-16-25-20-8-5-4-7-19(17)20/h4-5,7-8,15-16,23,25H,2-3,6,9-13H2,1H3,(H,24,26)/b18-15-.
What are the key properties of (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide?
(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide has a molecular weight of 368.48 g/mol, XLogP of 3.03, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide is sourced from PubChem (CID 108837168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).