N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-tert-butylcyclohexane-1-carboxamide

C21H31N3O4 — CID 5431767

IUPACN-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-tert-butylcyclohexane-1-carboxamide
SMILESCOc1cc(/C=N\NC(=O)C2CCC(C(C)(C)C)CC2)ccc1OCC(N)=O
InChIInChI=1S/C21H31N3O4/c1-21(2,3)16-8-6-15(7-9-16)20(26)24-23-12-14-5-10-17(18(11-14)27-4)28-13-19(22)25/h5,10-12,15-16H,6-9,13H2,1-4H3,(H2,22,25)(H,24,26)/b23-12-
InChIKeyUHTRWBPKHZALEH-FMCGGJTJSA-N
MW389.50 g/mol
LogP2.86
Rot. Bonds7

About N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-tert-butylcyclohexane-1-carboxamide

N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-tert-butylcyclohexane-1-carboxamide (PubChem CID 5431767) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-tert-butylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-tert-butylcyclohexane-1-carboxamide
PubChem CID5431767
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC NameN-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-tert-butylcyclohexane-1-carboxamide
SMILESCOc1cc(/C=N\NC(=O)C2CCC(C(C)(C)C)CC2)ccc1OCC(N)=O
InChIInChI=1S/C21H31N3O4/c1-21(2,3)16-8-6-15(7-9-16)20(26)24-23-12-14-5-10-17(18(11-14)27-4)28-13-19(22)25/h5,10-12,15-16H,6-9,13H2,1-4H3,(H2,22,25)(H,24,26)/b23-12-
InChIKeyUHTRWBPKHZALEH-FMCGGJTJSA-N
XLogP2.86
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(Z)-[4-(2-amino-2-oxoethoxy)-3,5-dimethoxyphenyl]methylideneamino]cyclopropanecarboxamide
CID 8826202
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 57363037
[4-[(Z)-(cyclopropanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 9234824
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 5261637
2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-cyclohexylacetamide
CID 168533377
N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-N-(2,3-dimethylphenyl)oxamide
CID 8990286
[4-[(Z)-(cyclohexanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] acetate
CID 5419986
N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 5431292
N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide
CID 8990276
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 803110
N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 8990291
2-[2-methoxy-4-[(Z)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetamide
CID 7933988

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-tert-butylcyclohexane-1-carboxamide?
The IUPAC name of N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-tert-butylcyclohexane-1-carboxamide (CID 5431767) is N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-tert-butylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-tert-butylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-tert-butylcyclohexane-1-carboxamide is COc1cc(/C=N\NC(=O)C2CCC(C(C)(C)C)CC2)ccc1OCC(N)=O.
What is the InChIKey of N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-tert-butylcyclohexane-1-carboxamide?
The InChIKey is UHTRWBPKHZALEH-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-21(2,3)16-8-6-15(7-9-16)20(26)24-23-12-14-5-10-17(18(11-14)27-4)28-13-19(22)25/h5,10-12,15-16H,6-9,13H2,1-4H3,(H2,22,25)(H,24,26)/b23-12-.
What are the key properties of N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-tert-butylcyclohexane-1-carboxamide?
N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-tert-butylcyclohexane-1-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-tert-butylcyclohexane-1-carboxamide is sourced from PubChem (CID 5431767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).