(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

C22H23N3O5 — CID 108846973

IUPAC(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\NCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C22H23N3O5/c1-14(16-5-7-18(27-2)20(9-16)28-3)25-22(26)17(10-23)12-24-11-15-4-6-19-21(8-15)30-13-29-19/h4-9,12,14,24H,11,13H2,1-3H3,(H,25,26)/b17-12-
InChIKeyKRDNLMBHYCNGCU-ATVHPVEESA-N
MW409.44 g/mol
LogP2.81
Rot. Bonds8

About (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (PubChem CID 108846973) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
PubChem CID108846973
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\NCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C22H23N3O5/c1-14(16-5-7-18(27-2)20(9-16)28-3)25-22(26)17(10-23)12-24-11-15-4-6-19-21(8-15)30-13-29-19/h4-9,12,14,24H,11,13H2,1-3H3,(H,25,26)/b17-12-
InChIKeyKRDNLMBHYCNGCU-ATVHPVEESA-N
XLogP2.81
TPSA101.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide with MolForge

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Related Compounds

(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108847035
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108847235
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(ethylamino)prop-2-enamide
CID 108847059
(Z)-2-cyano-3-[2-(diethylamino)ethylamino]-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847067
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylethylamino)prop-2-enamide
CID 108846956
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848480
(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847551
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-phenylpropylamino)prop-2-enamide
CID 108847261
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(2-methoxy-5-methylanilino)prop-2-enamide
CID 108841465
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
CID 108847102
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide
CID 90613624
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848853

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide (CID 108846973) is (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is COc1ccc(C(C)NC(=O)/C(C#N)=C\NCc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is KRDNLMBHYCNGCU-ATVHPVEESA-N. The full InChI is InChI=1S/C22H23N3O5/c1-14(16-5-7-18(27-2)20(9-16)28-3)25-22(26)17(10-23)12-24-11-15-4-6-19-21(8-15)30-13-29-19/h4-9,12,14,24H,11,13H2,1-3H3,(H,25,26)/b17-12-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide?
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 409.44 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108846973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).