(E)-N-(4-imidazol-1-ylbutyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide

C21H23N3O2 — CID 166204567

IUPAC(E)-N-(4-imidazol-1-ylbutyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
SMILESCOc1ccc2cc(/C=C/C(=O)NCCCCn3ccnc3)ccc2c1
InChIInChI=1S/C21H23N3O2/c1-26-20-8-7-18-14-17(4-6-19(18)15-20)5-9-21(25)23-10-2-3-12-24-13-11-22-16-24/h4-9,11,13-16H,2-3,10,12H2,1H3,(H,23,25)/b9-5+
InChIKeyOFOGCBJRVNHFIA-WEVVVXLNSA-N
MW349.43 g/mol
LogP3.65
Rot. Bonds8

About (E)-N-(4-imidazol-1-ylbutyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide

(E)-N-(4-imidazol-1-ylbutyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide (PubChem CID 166204567) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (E)-N-(4-imidazol-1-ylbutyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-imidazol-1-ylbutyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
PubChem CID166204567
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(E)-N-(4-imidazol-1-ylbutyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
SMILESCOc1ccc2cc(/C=C/C(=O)NCCCCn3ccnc3)ccc2c1
InChIInChI=1S/C21H23N3O2/c1-26-20-8-7-18-14-17(4-6-19(18)15-20)5-9-21(25)23-10-2-3-12-24-13-11-22-16-24/h4-9,11,13-16H,2-3,10,12H2,1H3,(H,23,25)/b9-5+
InChIKeyOFOGCBJRVNHFIA-WEVVVXLNSA-N
XLogP3.65
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 27397163
(E)-3-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 6310678
3-[3-chloro-4-(dimethylamino)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 76585380
N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
CID 6603491
N-(4-imidazol-1-ylbutyl)but-2-enamide
CID 78968417
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 78780942
(E)-3-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]-N-pentylprop-2-enamide
CID 18349565
(E)-3-(4-imidazol-1-ylphenyl)-N-[(6-methoxynaphthalen-2-yl)methyl]prop-2-enamide
CID 41200443
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
3-(4-methoxyphenyl)-N-nonylprop-2-enamide
CID 4278604
benzene;2-cyano-N-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 73202237
(E)-3-(4-imidazol-1-ylphenyl)-N-[3-[(4-methoxyphenyl)methoxy]propyl]prop-2-enamide
CID 166187032

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-imidazol-1-ylbutyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(4-imidazol-1-ylbutyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide (CID 166204567) is (E)-N-(4-imidazol-1-ylbutyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-imidazol-1-ylbutyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-imidazol-1-ylbutyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide is COc1ccc2cc(/C=C/C(=O)NCCCCn3ccnc3)ccc2c1.
What is the InChIKey of (E)-N-(4-imidazol-1-ylbutyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide?
The InChIKey is OFOGCBJRVNHFIA-WEVVVXLNSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-26-20-8-7-18-14-17(4-6-19(18)15-20)5-9-21(25)23-10-2-3-12-24-13-11-22-16-24/h4-9,11,13-16H,2-3,10,12H2,1H3,(H,23,25)/b9-5+.
What are the key properties of (E)-N-(4-imidazol-1-ylbutyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide?
(E)-N-(4-imidazol-1-ylbutyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide has a molecular weight of 349.43 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-imidazol-1-ylbutyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide is sourced from PubChem (CID 166204567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).