(E)-3-(2,5-dichlorophenyl)-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)prop-2-enamide

C28H32Cl2N2O — CID 59780976

IUPAC(E)-3-(2,5-dichlorophenyl)-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)prop-2-enamide
SMILESCCN(CC)CCCCN(Cc1ccc2ccccc2c1)C(=O)/C=C/c1cc(Cl)ccc1Cl
InChIInChI=1S/C28H32Cl2N2O/c1-3-31(4-2)17-7-8-18-32(21-22-11-12-23-9-5-6-10-24(23)19-22)28(33)16-13-25-20-26(29)14-15-27(25)30/h5-6,9-16,19-20H,3-4,7-8,17-18,21H2,1-2H3/b16-13+
InChIKeyFPMUTACIAIUDTI-DTQAZKPQSA-N
MW483.48 g/mol
LogP7.31
Rot. Bonds11

About (E)-3-(2,5-dichlorophenyl)-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)prop-2-enamide

(E)-3-(2,5-dichlorophenyl)-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)prop-2-enamide (PubChem CID 59780976) has the molecular formula C28H32Cl2N2O and a molecular weight of 483.48 g/mol. Its IUPAC name is (E)-3-(2,5-dichlorophenyl)-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-dichlorophenyl)-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)prop-2-enamide
PubChem CID59780976
Molecular FormulaC28H32Cl2N2O
Molecular Weight483.48 g/mol
Exact Mass482.19
IUPAC Name(E)-3-(2,5-dichlorophenyl)-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)prop-2-enamide
SMILESCCN(CC)CCCCN(Cc1ccc2ccccc2c1)C(=O)/C=C/c1cc(Cl)ccc1Cl
InChIInChI=1S/C28H32Cl2N2O/c1-3-31(4-2)17-7-8-18-32(21-22-11-12-23-9-5-6-10-24(23)19-22)28(33)16-13-25-20-26(29)14-15-27(25)30/h5-6,9-16,19-20H,3-4,7-8,17-18,21H2,1-2H3/b16-13+
InChIKeyFPMUTACIAIUDTI-DTQAZKPQSA-N
XLogP7.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.48
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
CID 59780965
3,4,6-trichloro-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 59780980
3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61008614
3-chloro-N-[4-(diethylamino)butyl]-5,6-dimethoxy-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 59781076
N'-[1-(1-benzothiophen-2-yl)ethenyl]-N,N-diethyl-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine
CID 89247429
3-chloro-N-[4-(diethylamino)butyl]-4-(difluoromethoxy)-N-(naphthalen-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 59780742
4-[benzyl(naphthalen-2-ylmethyl)amino]-4-oxobut-2-enoic acid
CID 68879443
methyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76896204
4-[(5-chloro-1-benzofuran-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
CID 59781069
(E)-3-(2,4-dichlorophenyl)-N-ethyl-N-(2-hydroxyethyl)prop-2-enamide
CID 60740083
ethyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76922919
N,N-diethyl-N'-[1-(7-methoxy-1-benzofuran-2-yl)ethenyl]-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine
CID 89247148

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dichlorophenyl)-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(2,5-dichlorophenyl)-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)prop-2-enamide (CID 59780976) is (E)-3-(2,5-dichlorophenyl)-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-dichlorophenyl)-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-dichlorophenyl)-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)prop-2-enamide is CCN(CC)CCCCN(Cc1ccc2ccccc2c1)C(=O)/C=C/c1cc(Cl)ccc1Cl.
What is the InChIKey of (E)-3-(2,5-dichlorophenyl)-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)prop-2-enamide?
The InChIKey is FPMUTACIAIUDTI-DTQAZKPQSA-N. The full InChI is InChI=1S/C28H32Cl2N2O/c1-3-31(4-2)17-7-8-18-32(21-22-11-12-23-9-5-6-10-24(23)19-22)28(33)16-13-25-20-26(29)14-15-27(25)30/h5-6,9-16,19-20H,3-4,7-8,17-18,21H2,1-2H3/b16-13+.
What are the key properties of (E)-3-(2,5-dichlorophenyl)-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)prop-2-enamide?
(E)-3-(2,5-dichlorophenyl)-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)prop-2-enamide has a molecular weight of 483.48 g/mol, XLogP of 7.31, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dichlorophenyl)-N-[4-(diethylamino)butyl]-N-(naphthalen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 59780976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).