(E)-N-butyl-2-cyano-3-(2-propoxynaphthalen-1-yl)prop-2-enamide

C21H24N2O2 — CID 8866638

IUPAC(E)-N-butyl-2-cyano-3-(2-propoxynaphthalen-1-yl)prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C/c1c(OCCC)ccc2ccccc12
InChIInChI=1S/C21H24N2O2/c1-3-5-12-23-21(24)17(15-22)14-19-18-9-7-6-8-16(18)10-11-20(19)25-13-4-2/h6-11,14H,3-5,12-13H2,1-2H3,(H,23,24)/b17-14+
InChIKeyIEDSOLFRKPHHJT-SAPNQHFASA-N
MW336.44 g/mol
LogP4.45
Rot. Bonds8

About (E)-N-butyl-2-cyano-3-(2-propoxynaphthalen-1-yl)prop-2-enamide

(E)-N-butyl-2-cyano-3-(2-propoxynaphthalen-1-yl)prop-2-enamide (PubChem CID 8866638) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (E)-N-butyl-2-cyano-3-(2-propoxynaphthalen-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-2-cyano-3-(2-propoxynaphthalen-1-yl)prop-2-enamide
PubChem CID8866638
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name(E)-N-butyl-2-cyano-3-(2-propoxynaphthalen-1-yl)prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C/c1c(OCCC)ccc2ccccc12
InChIInChI=1S/C21H24N2O2/c1-3-5-12-23-21(24)17(15-22)14-19-18-9-7-6-8-16(18)10-11-20(19)25-13-4-2/h6-11,14H,3-5,12-13H2,1-2H3,(H,23,24)/b17-14+
InChIKeyIEDSOLFRKPHHJT-SAPNQHFASA-N
XLogP4.45
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethoxynaphthalen-1-yl)-N-(3-phenylpropyl)prop-2-enamide
CID 126253375
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-propoxynaphthalen-1-yl)prop-2-enamide
CID 8865996
(E)-2-cyano-3-(2-ethoxynaphthalen-1-yl)-N-prop-2-enylprop-2-enamide
CID 2688723
3-(2-butoxyphenyl)-2-cyano-N-propylprop-2-enamide
CID 3986173
N-benzyl-2-cyano-3-(2-methoxynaphthalen-1-yl)prop-2-enamide
CID 4520205
ethyl 2-[[(E)-3-(2-butoxynaphthalen-1-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382442
(Z)-2-cyano-3-(2-methoxynaphthalen-1-yl)-N-methylprop-2-enamide
CID 19183485
(E)-3-(3-butoxy-4-methoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 30883856
(Z)-N-butyl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108833765
(Z)-2-cyano-N-cyclopentyl-3-(2-ethoxynaphthalen-1-yl)prop-2-enamide
CID 126196041
(E)-2-cyano-N-(3-methoxypropyl)-3-naphthalen-1-ylprop-2-enamide
CID 6214104
(E)-N-benzyl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19206673

Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-2-cyano-3-(2-propoxynaphthalen-1-yl)prop-2-enamide?
The IUPAC name of (E)-N-butyl-2-cyano-3-(2-propoxynaphthalen-1-yl)prop-2-enamide (CID 8866638) is (E)-N-butyl-2-cyano-3-(2-propoxynaphthalen-1-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-butyl-2-cyano-3-(2-propoxynaphthalen-1-yl)prop-2-enamide?
The canonical SMILES for (E)-N-butyl-2-cyano-3-(2-propoxynaphthalen-1-yl)prop-2-enamide is CCCCNC(=O)/C(C#N)=C/c1c(OCCC)ccc2ccccc12.
What is the InChIKey of (E)-N-butyl-2-cyano-3-(2-propoxynaphthalen-1-yl)prop-2-enamide?
The InChIKey is IEDSOLFRKPHHJT-SAPNQHFASA-N. The full InChI is InChI=1S/C21H24N2O2/c1-3-5-12-23-21(24)17(15-22)14-19-18-9-7-6-8-16(18)10-11-20(19)25-13-4-2/h6-11,14H,3-5,12-13H2,1-2H3,(H,23,24)/b17-14+.
What are the key properties of (E)-N-butyl-2-cyano-3-(2-propoxynaphthalen-1-yl)prop-2-enamide?
(E)-N-butyl-2-cyano-3-(2-propoxynaphthalen-1-yl)prop-2-enamide has a molecular weight of 336.44 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-2-cyano-3-(2-propoxynaphthalen-1-yl)prop-2-enamide is sourced from PubChem (CID 8866638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).