(5S)-2-ethyl-3-imino-5-methyl-5-[3-(3-phenylpropyl)cyclohexyl]cyclohexan-1-one

C24H35NO — CID 145461243

IUPAC(5S)-2-ethyl-3-imino-5-methyl-5-[3-(3-phenylpropyl)cyclohexyl]cyclohexan-1-one
SMILES[H]/N=C1\C[C@](C)(C2CCCC(CCCc3ccccc3)C2)CC(=O)C1CC
InChIInChI=1S/C24H35NO/c1-3-21-22(25)16-24(2,17-23(21)26)20-14-8-13-19(15-20)12-7-11-18-9-5-4-6-10-18/h4-6,9-10,19-21,25H,3,7-8,11-17H2,1-2H3/b25-22+/t19?,20?,21?,24-/m0/s1
InChIKeySHDPRJBWYMMVPC-XQAQWRGASA-N
MW353.55 g/mol
LogP6.23
Rot. Bonds6

About (5S)-2-ethyl-3-imino-5-methyl-5-[3-(3-phenylpropyl)cyclohexyl]cyclohexan-1-one

(5S)-2-ethyl-3-imino-5-methyl-5-[3-(3-phenylpropyl)cyclohexyl]cyclohexan-1-one (PubChem CID 145461243) has the molecular formula C24H35NO and a molecular weight of 353.55 g/mol. Its IUPAC name is (5S)-2-ethyl-3-imino-5-methyl-5-[3-(3-phenylpropyl)cyclohexyl]cyclohexan-1-one.

Molecular Properties

Compound Name(5S)-2-ethyl-3-imino-5-methyl-5-[3-(3-phenylpropyl)cyclohexyl]cyclohexan-1-one
PubChem CID145461243
Molecular FormulaC24H35NO
Molecular Weight353.55 g/mol
Exact Mass353.27
IUPAC Name(5S)-2-ethyl-3-imino-5-methyl-5-[3-(3-phenylpropyl)cyclohexyl]cyclohexan-1-one
SMILES[H]/N=C1\C[C@](C)(C2CCCC(CCCc3ccccc3)C2)CC(=O)C1CC
InChIInChI=1S/C24H35NO/c1-3-21-22(25)16-24(2,17-23(21)26)20-14-8-13-19(15-20)12-7-11-18-9-5-4-6-10-18/h4-6,9-10,19-21,25H,3,7-8,11-17H2,1-2H3/b25-22+/t19?,20?,21?,24-/m0/s1
InChIKeySHDPRJBWYMMVPC-XQAQWRGASA-N
XLogP6.23
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-ethyl-3-imino-5-methyl-5-[3-(3-phenylpropyl)cyclohexyl]cyclohexan-1-one?
The IUPAC name of (5S)-2-ethyl-3-imino-5-methyl-5-[3-(3-phenylpropyl)cyclohexyl]cyclohexan-1-one (CID 145461243) is (5S)-2-ethyl-3-imino-5-methyl-5-[3-(3-phenylpropyl)cyclohexyl]cyclohexan-1-one.
What is the SMILES notation for (5S)-2-ethyl-3-imino-5-methyl-5-[3-(3-phenylpropyl)cyclohexyl]cyclohexan-1-one?
The canonical SMILES for (5S)-2-ethyl-3-imino-5-methyl-5-[3-(3-phenylpropyl)cyclohexyl]cyclohexan-1-one is [H]/N=C1\C[C@](C)(C2CCCC(CCCc3ccccc3)C2)CC(=O)C1CC.
What is the InChIKey of (5S)-2-ethyl-3-imino-5-methyl-5-[3-(3-phenylpropyl)cyclohexyl]cyclohexan-1-one?
The InChIKey is SHDPRJBWYMMVPC-XQAQWRGASA-N. The full InChI is InChI=1S/C24H35NO/c1-3-21-22(25)16-24(2,17-23(21)26)20-14-8-13-19(15-20)12-7-11-18-9-5-4-6-10-18/h4-6,9-10,19-21,25H,3,7-8,11-17H2,1-2H3/b25-22+/t19?,20?,21?,24-/m0/s1.
What are the key properties of (5S)-2-ethyl-3-imino-5-methyl-5-[3-(3-phenylpropyl)cyclohexyl]cyclohexan-1-one?
(5S)-2-ethyl-3-imino-5-methyl-5-[3-(3-phenylpropyl)cyclohexyl]cyclohexan-1-one has a molecular weight of 353.55 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-ethyl-3-imino-5-methyl-5-[3-(3-phenylpropyl)cyclohexyl]cyclohexan-1-one is sourced from PubChem (CID 145461243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).