2-(4-cyanophenoxy)-N-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]acetamide

C18H23N3O2 — CID 9316535

IUPAC2-(4-cyanophenoxy)-N-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]acetamide
SMILESC[C@@H]1C/C(=N/NC(=O)COc2ccc(C#N)cc2)CC(C)(C)C1
InChIInChI=1S/C18H23N3O2/c1-13-8-15(10-18(2,3)9-13)20-21-17(22)12-23-16-6-4-14(11-19)5-7-16/h4-7,13H,8-10,12H2,1-3H3,(H,21,22)/b20-15-/t13-/m1/s1
InChIKeyVPBLNCZQCAKTBX-LKCUONQHSA-N
MW313.40 g/mol
LogP3.26
Rot. Bonds4

About 2-(4-cyanophenoxy)-N-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]acetamide

2-(4-cyanophenoxy)-N-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]acetamide (PubChem CID 9316535) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)-N-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]acetamide.

Molecular Properties

Compound Name2-(4-cyanophenoxy)-N-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]acetamide
PubChem CID9316535
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name2-(4-cyanophenoxy)-N-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]acetamide
SMILESC[C@@H]1C/C(=N/NC(=O)COc2ccc(C#N)cc2)CC(C)(C)C1
InChIInChI=1S/C18H23N3O2/c1-13-8-15(10-18(2,3)9-13)20-21-17(22)12-23-16-6-4-14(11-19)5-7-16/h4-7,13H,8-10,12H2,1-3H3,(H,21,22)/b20-15-/t13-/m1/s1
InChIKeyVPBLNCZQCAKTBX-LKCUONQHSA-N
XLogP3.26
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyphenoxy)-N-[(Z)-[(5R)-3,3,5-trimethylcyclohexylidene]amino]acetamide
CID 7689241
[(E)-(3,3,5-trimethylcyclohexylidene)amino]urea
CID 6181691
2-(4-ethylphenoxy)-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]acetamide
CID 7823428
N-[(Z)-(3-methylcyclohexylidene)amino]-2-(4-nitrophenoxy)acetamide
CID 6916225
N-[(3-methylcyclohexylidene)amino]-2-(4-phenylphenoxy)acetamide
CID 3270935
2-(4-cyanophenoxy)-N-(fluoren-9-ylideneamino)acetamide
CID 9316575
2-(4-cyanophenoxy)-N-(pentan-3-ylideneamino)acetamide
CID 4082940
N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(4-cyanophenoxy)acetamide
CID 9316593
N-(butan-2-ylideneamino)-2-(4-cyanophenoxy)acetamide
CID 3686210
2-(1-adamantyl)-N'-[2-(4-cyanophenoxy)acetyl]acetohydrazide
CID 7917946
2-(4-cyanophenoxy)-N-[(Z)-1-(4-ethylphenyl)ethylideneamino]acetamide
CID 9316462
2-(4-butoxyphenoxy)-N-[(4-methylcyclohexylidene)amino]acetamide
CID 4196468

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)-N-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]acetamide?
The IUPAC name of 2-(4-cyanophenoxy)-N-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]acetamide (CID 9316535) is 2-(4-cyanophenoxy)-N-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]acetamide.
What is the SMILES notation for 2-(4-cyanophenoxy)-N-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]acetamide?
The canonical SMILES for 2-(4-cyanophenoxy)-N-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]acetamide is C[C@@H]1C/C(=N/NC(=O)COc2ccc(C#N)cc2)CC(C)(C)C1.
What is the InChIKey of 2-(4-cyanophenoxy)-N-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]acetamide?
The InChIKey is VPBLNCZQCAKTBX-LKCUONQHSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-13-8-15(10-18(2,3)9-13)20-21-17(22)12-23-16-6-4-14(11-19)5-7-16/h4-7,13H,8-10,12H2,1-3H3,(H,21,22)/b20-15-/t13-/m1/s1.
What are the key properties of 2-(4-cyanophenoxy)-N-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]acetamide?
2-(4-cyanophenoxy)-N-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]acetamide has a molecular weight of 313.40 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)-N-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]acetamide is sourced from PubChem (CID 9316535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).