(E)-2-cyano-3-[6-(dipropylamino)naphthalen-2-yl]-N-(3-ethoxypropyl)prop-2-enamide

C25H33N3O2 — CID 174362098

IUPAC(E)-2-cyano-3-[6-(dipropylamino)naphthalen-2-yl]-N-(3-ethoxypropyl)prop-2-enamide
SMILESCCCN(CCC)c1ccc2cc(/C=C(\C#N)C(=O)NCCCOCC)ccc2c1
InChIInChI=1S/C25H33N3O2/c1-4-13-28(14-5-2)24-11-10-21-16-20(8-9-22(21)18-24)17-23(19-26)25(29)27-12-7-15-30-6-3/h8-11,16-18H,4-7,12-15H2,1-3H3,(H,27,29)/b23-17+
InChIKeyVURZXPCODWGJGK-HAVVHWLPSA-N
MW407.56 g/mol
LogP4.92
Rot. Bonds12

About (E)-2-cyano-3-[6-(dipropylamino)naphthalen-2-yl]-N-(3-ethoxypropyl)prop-2-enamide

(E)-2-cyano-3-[6-(dipropylamino)naphthalen-2-yl]-N-(3-ethoxypropyl)prop-2-enamide (PubChem CID 174362098) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is (E)-2-cyano-3-[6-(dipropylamino)naphthalen-2-yl]-N-(3-ethoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[6-(dipropylamino)naphthalen-2-yl]-N-(3-ethoxypropyl)prop-2-enamide
PubChem CID174362098
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name(E)-2-cyano-3-[6-(dipropylamino)naphthalen-2-yl]-N-(3-ethoxypropyl)prop-2-enamide
SMILESCCCN(CCC)c1ccc2cc(/C=C(\C#N)C(=O)NCCCOCC)ccc2c1
InChIInChI=1S/C25H33N3O2/c1-4-13-28(14-5-2)24-11-10-21-16-20(8-9-22(21)18-24)17-23(19-26)25(29)27-12-7-15-30-6-3/h8-11,16-18H,4-7,12-15H2,1-3H3,(H,27,29)/b23-17+
InChIKeyVURZXPCODWGJGK-HAVVHWLPSA-N
XLogP4.92
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.92
H-Bond Donors ≤ 51
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

(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-ethoxypropyl)prop-2-enamide
CID 18283669
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 2424677
(E)-2-cyano-N-(3-ethoxypropyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 35746272
(E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 7481121
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(3-ethoxypropyl)prop-2-enamide
CID 7911889
(E)-2-cyano-3-(6-methoxynaphthalen-2-yl)-N-(3-methoxypropyl)prop-2-enamide
CID 6214670
(E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethoxypropyl)prop-2-enamide
CID 7911900
(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-[6-(dipropylamino)naphthalen-2-yl]prop-2-enamide
CID 144927868
(E)-3-(3H-benzimidazol-5-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 178189817
N-butyl-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 4806187
2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 3960178
(E)-2-cyano-N-(3-ethoxypropyl)-3-(2-fluorophenyl)prop-2-enamide
CID 2424258

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[6-(dipropylamino)naphthalen-2-yl]-N-(3-ethoxypropyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[6-(dipropylamino)naphthalen-2-yl]-N-(3-ethoxypropyl)prop-2-enamide (CID 174362098) is (E)-2-cyano-3-[6-(dipropylamino)naphthalen-2-yl]-N-(3-ethoxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[6-(dipropylamino)naphthalen-2-yl]-N-(3-ethoxypropyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[6-(dipropylamino)naphthalen-2-yl]-N-(3-ethoxypropyl)prop-2-enamide is CCCN(CCC)c1ccc2cc(/C=C(\C#N)C(=O)NCCCOCC)ccc2c1.
What is the InChIKey of (E)-2-cyano-3-[6-(dipropylamino)naphthalen-2-yl]-N-(3-ethoxypropyl)prop-2-enamide?
The InChIKey is VURZXPCODWGJGK-HAVVHWLPSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-4-13-28(14-5-2)24-11-10-21-16-20(8-9-22(21)18-24)17-23(19-26)25(29)27-12-7-15-30-6-3/h8-11,16-18H,4-7,12-15H2,1-3H3,(H,27,29)/b23-17+.
What are the key properties of (E)-2-cyano-3-[6-(dipropylamino)naphthalen-2-yl]-N-(3-ethoxypropyl)prop-2-enamide?
(E)-2-cyano-3-[6-(dipropylamino)naphthalen-2-yl]-N-(3-ethoxypropyl)prop-2-enamide has a molecular weight of 407.56 g/mol, XLogP of 4.92, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[6-(dipropylamino)naphthalen-2-yl]-N-(3-ethoxypropyl)prop-2-enamide is sourced from PubChem (CID 174362098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).