N-[[4-(dimethylamino)phenyl]methylideneamino]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

C21H29N3O6 — CID 4570639

IUPACN-[[4-(dimethylamino)phenyl]methylideneamino]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCN(C)c1ccc(C=NNC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1
InChIInChI=1S/C21H29N3O6/c1-20(2)27-14-15(28-20)17-19(30-21(3,4)29-17)26-16(14)18(25)23-22-11-12-7-9-13(10-8-12)24(5)6/h7-11,14-17,19H,1-6H3,(H,23,25)
InChIKeyFNBJDEMDMRAPIB-UHFFFAOYSA-N
MW419.48 g/mol
LogP1.60
Rot. Bonds4

About N-[[4-(dimethylamino)phenyl]methylideneamino]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

N-[[4-(dimethylamino)phenyl]methylideneamino]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (PubChem CID 4570639) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methylideneamino]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methylideneamino]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
PubChem CID4570639
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC NameN-[[4-(dimethylamino)phenyl]methylideneamino]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCN(C)c1ccc(C=NNC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1
InChIInChI=1S/C21H29N3O6/c1-20(2)27-14-15(28-20)17-19(30-21(3,4)29-17)26-16(14)18(25)23-22-11-12-7-9-13(10-8-12)24(5)6/h7-11,14-17,19H,1-6H3,(H,23,25)
InChIKeyFNBJDEMDMRAPIB-UHFFFAOYSA-N
XLogP1.60
TPSA90.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(benzylideneamino)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3667540
1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-[[4-(dimethylamino)phenyl]methylideneamino]urea
CID 5355984
(1S,2R,6S,8S,9R)-4,4,11,11-tetramethyl-N-(4-methylphenyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 7165511
(1S,2R,6S,8R,9S)-N-(4-chlorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 11888664
(1S,2R,6R,8S,9R)-N-(2-hydroxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 11874612
(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-N-(2-methylphenyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124711607
(1R,2R,6S,8S,9R)-N'-benzoyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide
CID 124718329
(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-N-(4-sulfamoylphenyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124746173
methyl 2-[[(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]benzoate
CID 124711026
N'-[[4-(dimethylamino)phenyl]methylideneamino]-N-methyloxamide
CID 4106726
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]hexanediamide
CID 92856210
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]propanamide
CID 22613567

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methylideneamino]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methylideneamino]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (CID 4570639) is N-[[4-(dimethylamino)phenyl]methylideneamino]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methylideneamino]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methylideneamino]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is CN(C)c1ccc(C=NNC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methylideneamino]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The InChIKey is FNBJDEMDMRAPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-20(2)27-14-15(28-20)17-19(30-21(3,4)29-17)26-16(14)18(25)23-22-11-12-7-9-13(10-8-12)24(5)6/h7-11,14-17,19H,1-6H3,(H,23,25).
What are the key properties of N-[[4-(dimethylamino)phenyl]methylideneamino]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
N-[[4-(dimethylamino)phenyl]methylideneamino]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide has a molecular weight of 419.48 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methylideneamino]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is sourced from PubChem (CID 4570639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).