(2S)-2-(4-ethoxyanilino)-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide

C18H27N3O2 — CID 26869544

IUPAC(2S)-2-(4-ethoxyanilino)-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide
SMILESCCOc1ccc(N[C@@H](C)C(=O)N/N=C2/CCCC[C@@H]2C)cc1
InChIInChI=1S/C18H27N3O2/c1-4-23-16-11-9-15(10-12-16)19-14(3)18(22)21-20-17-8-6-5-7-13(17)2/h9-14,19H,4-8H2,1-3H3,(H,21,22)/b20-17-/t13-,14-/m0/s1
InChIKeyOTUJSBCXCMHNQY-YVVBVMADSA-N
MW317.43 g/mol
LogP3.57
Rot. Bonds6

About (2S)-2-(4-ethoxyanilino)-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide

(2S)-2-(4-ethoxyanilino)-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide (PubChem CID 26869544) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (2S)-2-(4-ethoxyanilino)-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-ethoxyanilino)-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide
PubChem CID26869544
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name(2S)-2-(4-ethoxyanilino)-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide
SMILESCCOc1ccc(N[C@@H](C)C(=O)N/N=C2/CCCC[C@@H]2C)cc1
InChIInChI=1S/C18H27N3O2/c1-4-23-16-11-9-15(10-12-16)19-14(3)18(22)21-20-17-8-6-5-7-13(17)2/h9-14,19H,4-8H2,1-3H3,(H,21,22)/b20-17-/t13-,14-/m0/s1
InChIKeyOTUJSBCXCMHNQY-YVVBVMADSA-N
XLogP3.57
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N-[(E)-(2-methylcyclohexylidene)amino]benzamide
CID 6381697
(2R)-2-(3-methylanilino)-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide
CID 51552369
(2S)-2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide
CID 51529303
2-(4-ethoxyanilino)-N-methylpropanamide
CID 43085866
4-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-N-(4-ethoxyphenyl)benzamide
CID 2420633
2-(4-tert-butylphenoxy)-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]acetamide
CID 7929758
(2S)-N-carbamoyl-2-(4-ethoxyanilino)propanamide
CID 41036741
2-(4-ethoxyanilino)-N-(1-naphthalen-2-ylethylideneamino)propanamide
CID 71960214
N-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-4-(phenoxymethyl)benzamide
CID 8518251
2-(4-ethoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 51242371
(2S)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-ethoxyanilino)propanamide
CID 136887161
2-hydroxy-N-[[(2S)-2-methylcyclohexylidene]amino]benzamide
CID 129360183

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethoxyanilino)-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide?
The IUPAC name of (2S)-2-(4-ethoxyanilino)-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide (CID 26869544) is (2S)-2-(4-ethoxyanilino)-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide.
What is the SMILES notation for (2S)-2-(4-ethoxyanilino)-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide?
The canonical SMILES for (2S)-2-(4-ethoxyanilino)-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide is CCOc1ccc(N[C@@H](C)C(=O)N/N=C2/CCCC[C@@H]2C)cc1.
What is the InChIKey of (2S)-2-(4-ethoxyanilino)-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide?
The InChIKey is OTUJSBCXCMHNQY-YVVBVMADSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-4-23-16-11-9-15(10-12-16)19-14(3)18(22)21-20-17-8-6-5-7-13(17)2/h9-14,19H,4-8H2,1-3H3,(H,21,22)/b20-17-/t13-,14-/m0/s1.
What are the key properties of (2S)-2-(4-ethoxyanilino)-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide?
(2S)-2-(4-ethoxyanilino)-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide has a molecular weight of 317.43 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethoxyanilino)-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]propanamide is sourced from PubChem (CID 26869544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).