1-O-[(Z)-(1-amino-2-pyridin-4-ylethylidene)amino] 4-O-tert-butyl 2-(3-cyclohexylpropyl)butanedioate

C24H37N3O4 — CID 23378037

IUPAC1-O-[(Z)-(1-amino-2-pyridin-4-ylethylidene)amino] 4-O-tert-butyl 2-(3-cyclohexylpropyl)butanedioate
SMILESCC(C)(C)OC(=O)CC(CCCC1CCCCC1)C(=O)O/N=C(\N)Cc1ccncc1
InChIInChI=1S/C24H37N3O4/c1-24(2,3)30-22(28)17-20(11-7-10-18-8-5-4-6-9-18)23(29)31-27-21(25)16-19-12-14-26-15-13-19/h12-15,18,20H,4-11,16-17H2,1-3H3,(H2,25,27)
InChIKeyRILZHRKMMRHDKT-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.54
Rot. Bonds10

About 1-O-[(Z)-(1-amino-2-pyridin-4-ylethylidene)amino] 4-O-tert-butyl 2-(3-cyclohexylpropyl)butanedioate

1-O-[(Z)-(1-amino-2-pyridin-4-ylethylidene)amino] 4-O-tert-butyl 2-(3-cyclohexylpropyl)butanedioate (PubChem CID 23378037) has the molecular formula C24H37N3O4 and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-O-[(Z)-(1-amino-2-pyridin-4-ylethylidene)amino] 4-O-tert-butyl 2-(3-cyclohexylpropyl)butanedioate.

Molecular Properties

Compound Name1-O-[(Z)-(1-amino-2-pyridin-4-ylethylidene)amino] 4-O-tert-butyl 2-(3-cyclohexylpropyl)butanedioate
PubChem CID23378037
Molecular FormulaC24H37N3O4
Molecular Weight431.58 g/mol
Exact Mass431.28
IUPAC Name1-O-[(Z)-(1-amino-2-pyridin-4-ylethylidene)amino] 4-O-tert-butyl 2-(3-cyclohexylpropyl)butanedioate
SMILESCC(C)(C)OC(=O)CC(CCCC1CCCCC1)C(=O)O/N=C(\N)Cc1ccncc1
InChIInChI=1S/C24H37N3O4/c1-24(2,3)30-22(28)17-20(11-7-10-18-8-5-4-6-9-18)23(29)31-27-21(25)16-19-12-14-26-15-13-19/h12-15,18,20H,4-11,16-17H2,1-3H3,(H2,25,27)
InChIKeyRILZHRKMMRHDKT-UHFFFAOYSA-N
XLogP4.54
TPSA103.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-O-[(Z)-(1-amino-2-pyridin-4-ylethylidene)amino] 4-O-tert-butyl 2-(3-cyclohexylpropyl)butanedioate with MolForge

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Related Compounds

1-O-[(Z)-(1-amino-2-pyridin-4-ylethylidene)amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate;(2R)-5-cyclohexyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 172930278
1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate
CID 16748795
1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2S)-2-(3-cyclohexylpropyl)butanedioate
CID 22770799
tert-butyl 6-cyclohexyl-3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]hexanoate
CID 23378099
1-O-[(Z)-[amino-(1-methylsulfonylpiperidin-4-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate
CID 16749428
1-O-[(Z)-[1-amino-2-(methanesulfonamido)ethylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate;tert-butyl (3R)-6-cyclohexyl-3-[3-(methanesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]hexanoate
CID 172931268
tert-butyl (3R)-6-cyclohexyl-3-ethylhexanoate
CID 173240680
(3R)-3-[[amino-(1-benzhydrylazetidin-3-yl)methylidene]amino]oxycarbonyl-6-cyclohexylhexanoic acid
CID 173184371
tert-butyl (3R)-6-cyclohexyl-3-(5-methyl-1,3-oxazol-2-yl)hexanoate
CID 141041346
tert-butyl (3R)-3-[3-(aminomethyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate
CID 142148255
tert-butyl 6-cyclohexyl-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]hexanoate
CID 23526968
tert-butyl 3-[3-(6-amino-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate
CID 23526941

Frequently Asked Questions

What is the IUPAC name of 1-O-[(Z)-(1-amino-2-pyridin-4-ylethylidene)amino] 4-O-tert-butyl 2-(3-cyclohexylpropyl)butanedioate?
The IUPAC name of 1-O-[(Z)-(1-amino-2-pyridin-4-ylethylidene)amino] 4-O-tert-butyl 2-(3-cyclohexylpropyl)butanedioate (CID 23378037) is 1-O-[(Z)-(1-amino-2-pyridin-4-ylethylidene)amino] 4-O-tert-butyl 2-(3-cyclohexylpropyl)butanedioate.
What is the SMILES notation for 1-O-[(Z)-(1-amino-2-pyridin-4-ylethylidene)amino] 4-O-tert-butyl 2-(3-cyclohexylpropyl)butanedioate?
The canonical SMILES for 1-O-[(Z)-(1-amino-2-pyridin-4-ylethylidene)amino] 4-O-tert-butyl 2-(3-cyclohexylpropyl)butanedioate is CC(C)(C)OC(=O)CC(CCCC1CCCCC1)C(=O)O/N=C(\N)Cc1ccncc1.
What is the InChIKey of 1-O-[(Z)-(1-amino-2-pyridin-4-ylethylidene)amino] 4-O-tert-butyl 2-(3-cyclohexylpropyl)butanedioate?
The InChIKey is RILZHRKMMRHDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O4/c1-24(2,3)30-22(28)17-20(11-7-10-18-8-5-4-6-9-18)23(29)31-27-21(25)16-19-12-14-26-15-13-19/h12-15,18,20H,4-11,16-17H2,1-3H3,(H2,25,27).
What are the key properties of 1-O-[(Z)-(1-amino-2-pyridin-4-ylethylidene)amino] 4-O-tert-butyl 2-(3-cyclohexylpropyl)butanedioate?
1-O-[(Z)-(1-amino-2-pyridin-4-ylethylidene)amino] 4-O-tert-butyl 2-(3-cyclohexylpropyl)butanedioate has a molecular weight of 431.58 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(Z)-(1-amino-2-pyridin-4-ylethylidene)amino] 4-O-tert-butyl 2-(3-cyclohexylpropyl)butanedioate is sourced from PubChem (CID 23378037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).