7-[(3S)-3-ethyl-4-imino-5-oxo-6-phenylhexyl]naphthalene-2-carbaldehyde

C25H25NO2 — CID 174342608

IUPAC7-[(3S)-3-ethyl-4-imino-5-oxo-6-phenylhexyl]naphthalene-2-carbaldehyde
SMILES[H]/N=C(\C(=O)Cc1ccccc1)[C@@H](CC)CCc1ccc2ccc(C=O)cc2c1
InChIInChI=1S/C25H25NO2/c1-2-21(25(26)24(28)16-18-6-4-3-5-7-18)11-8-19-9-12-22-13-10-20(17-27)15-23(22)14-19/h3-7,9-10,12-15,17,21,26H,2,8,11,16H2,1H3/b26-25-/t21-/m0/s1
InChIKeyJWJLCWALNUCGSP-WTVYTQLBSA-N
MW371.48 g/mol
LogP5.44
Rot. Bonds9

About 7-[(3S)-3-ethyl-4-imino-5-oxo-6-phenylhexyl]naphthalene-2-carbaldehyde

7-[(3S)-3-ethyl-4-imino-5-oxo-6-phenylhexyl]naphthalene-2-carbaldehyde (PubChem CID 174342608) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is 7-[(3S)-3-ethyl-4-imino-5-oxo-6-phenylhexyl]naphthalene-2-carbaldehyde.

Molecular Properties

Compound Name7-[(3S)-3-ethyl-4-imino-5-oxo-6-phenylhexyl]naphthalene-2-carbaldehyde
PubChem CID174342608
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Name7-[(3S)-3-ethyl-4-imino-5-oxo-6-phenylhexyl]naphthalene-2-carbaldehyde
SMILES[H]/N=C(\C(=O)Cc1ccccc1)[C@@H](CC)CCc1ccc2ccc(C=O)cc2c1
InChIInChI=1S/C25H25NO2/c1-2-21(25(26)24(28)16-18-6-4-3-5-7-18)11-8-19-9-12-22-13-10-20(17-27)15-23(22)14-19/h3-7,9-10,12-15,17,21,26H,2,8,11,16H2,1H3/b26-25-/t21-/m0/s1
InChIKeyJWJLCWALNUCGSP-WTVYTQLBSA-N
XLogP5.44
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-ethyl-3-imino-4-oxo-5-phenylpentanoic acid
CID 174415943
2-ethyl-4-phenylbutanoic acid;hydrochloride
CID 174946521
7-(ethoxymethyl)naphthalene-2-carbaldehyde
CID 87484194
2-(naphthalen-2-ylmethyl)butanoic acid
CID 77427365
ethanamine;naphthalene-2-carbaldehyde
CID 143882987
2-amino-4-(3-formylphenyl)butanoic acid
CID 118608231
6-(4-hydroxybutyl)naphthalene-2-carbaldehyde
CID 126699498
4-(3-chlorophenyl)-2-ethylbutanoic acid
CID 158851266
(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-naphthalen-2-ylacetic acid;2-phenylethanamine
CID 159642614
2-methyl-N-(2-naphthalen-2-ylethyl)propanamide
CID 118336690
N-methylmethanamine;naphthalene-2-carbaldehyde
CID 174771308
2-ethyl-4-(2-methanimidoylphenyl)-N-methyl-N-phenylmethoxybutanamide
CID 123621403

Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-ethyl-4-imino-5-oxo-6-phenylhexyl]naphthalene-2-carbaldehyde?
The IUPAC name of 7-[(3S)-3-ethyl-4-imino-5-oxo-6-phenylhexyl]naphthalene-2-carbaldehyde (CID 174342608) is 7-[(3S)-3-ethyl-4-imino-5-oxo-6-phenylhexyl]naphthalene-2-carbaldehyde.
What is the SMILES notation for 7-[(3S)-3-ethyl-4-imino-5-oxo-6-phenylhexyl]naphthalene-2-carbaldehyde?
The canonical SMILES for 7-[(3S)-3-ethyl-4-imino-5-oxo-6-phenylhexyl]naphthalene-2-carbaldehyde is [H]/N=C(\C(=O)Cc1ccccc1)[C@@H](CC)CCc1ccc2ccc(C=O)cc2c1.
What is the InChIKey of 7-[(3S)-3-ethyl-4-imino-5-oxo-6-phenylhexyl]naphthalene-2-carbaldehyde?
The InChIKey is JWJLCWALNUCGSP-WTVYTQLBSA-N. The full InChI is InChI=1S/C25H25NO2/c1-2-21(25(26)24(28)16-18-6-4-3-5-7-18)11-8-19-9-12-22-13-10-20(17-27)15-23(22)14-19/h3-7,9-10,12-15,17,21,26H,2,8,11,16H2,1H3/b26-25-/t21-/m0/s1.
What are the key properties of 7-[(3S)-3-ethyl-4-imino-5-oxo-6-phenylhexyl]naphthalene-2-carbaldehyde?
7-[(3S)-3-ethyl-4-imino-5-oxo-6-phenylhexyl]naphthalene-2-carbaldehyde has a molecular weight of 371.48 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-3-ethyl-4-imino-5-oxo-6-phenylhexyl]naphthalene-2-carbaldehyde is sourced from PubChem (CID 174342608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).