1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperidine-4-carboxamide

C20H26N4O4 — CID 108847185

IUPAC1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperidine-4-carboxamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\N2CCC(C(N)=O)CC2)cc1OC
InChIInChI=1S/C20H26N4O4/c1-13(15-4-5-17(27-2)18(10-15)28-3)23-20(26)16(11-21)12-24-8-6-14(7-9-24)19(22)25/h4-5,10,12-14H,6-9H2,1-3H3,(H2,22,25)(H,23,26)/b16-12-
InChIKeyYEWKWHFSAXRNEW-VBKFSLOCSA-N
MW386.45 g/mol
LogP1.49
Rot. Bonds7

About 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperidine-4-carboxamide

1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperidine-4-carboxamide (PubChem CID 108847185) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperidine-4-carboxamide
PubChem CID108847185
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperidine-4-carboxamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\N2CCC(C(N)=O)CC2)cc1OC
InChIInChI=1S/C20H26N4O4/c1-13(15-4-5-17(27-2)18(10-15)28-3)23-20(26)16(11-21)12-24-8-6-14(7-9-24)19(22)25/h4-5,10,12-14H,6-9H2,1-3H3,(H2,22,25)(H,23,26)/b16-12-
InChIKeyYEWKWHFSAXRNEW-VBKFSLOCSA-N
XLogP1.49
TPSA117.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.49
H-Bond Donors ≤ 52
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'}

Analyze 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperidine-4-carboxamide with MolForge

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Related Compounds

(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-piperidin-1-ylprop-2-enamide
CID 108847029
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108846964
ethyl 4-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108847216
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847266
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847176
1-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108821177
(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108846955
1-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]piperidine-4-carboxamide
CID 108820804
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(ethylamino)prop-2-enamide
CID 108847059
(Z)-2-cyano-3-piperidin-1-yl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848894
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(N-methylanilino)prop-2-enamide
CID 108847055
(Z)-2-cyano-3-(2,6-dichloroanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847191

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperidine-4-carboxamide (CID 108847185) is 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperidine-4-carboxamide is COc1ccc(C(C)NC(=O)/C(C#N)=C\N2CCC(C(N)=O)CC2)cc1OC.
What is the InChIKey of 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperidine-4-carboxamide?
The InChIKey is YEWKWHFSAXRNEW-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-13(15-4-5-17(27-2)18(10-15)28-3)23-20(26)16(11-21)12-24-8-6-14(7-9-24)19(22)25/h4-5,10,12-14H,6-9H2,1-3H3,(H2,22,25)(H,23,26)/b16-12-.
What are the key properties of 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperidine-4-carboxamide?
1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperidine-4-carboxamide has a molecular weight of 386.45 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperidine-4-carboxamide is sourced from PubChem (CID 108847185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).