(3Z)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxypropyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;ethane

C21H35N3O2 — CID 144747752

IUPAC(3Z)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxypropyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;ethane
SMILESC=c1cc(C)c(C(=O)NCC(C)OC)c/c1=C/N(C)CC1CNC1.CC
InChIInChI=1S/C19H29N3O2.C2H6/c1-13-6-14(2)18(19(23)21-8-15(3)24-5)7-17(13)12-22(4)11-16-9-20-10-16;1-2/h6-7,12,15-16,20H,1,8-11H2,2-5H3,(H,21,23);1-2H3/b17-12-;
InChIKeyAOBWYVFVIAPMRG-HBPAQXCTSA-N
MW361.53 g/mol
LogP1.09
Rot. Bonds7

About (3Z)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxypropyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;ethane

(3Z)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxypropyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;ethane (PubChem CID 144747752) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is (3Z)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxypropyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;ethane.

Molecular Properties

Compound Name(3Z)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxypropyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;ethane
PubChem CID144747752
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name(3Z)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxypropyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;ethane
SMILESC=c1cc(C)c(C(=O)NCC(C)OC)c/c1=C/N(C)CC1CNC1.CC
InChIInChI=1S/C19H29N3O2.C2H6/c1-13-6-14(2)18(19(23)21-8-15(3)24-5)7-17(13)12-22(4)11-16-9-20-10-16;1-2/h6-7,12,15-16,20H,1,8-11H2,2-5H3,(H,21,23);1-2H3/b17-12-;
InChIKeyAOBWYVFVIAPMRG-HBPAQXCTSA-N
XLogP1.09
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3Z)-3-[[[1-[6-fluoro-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]azetidin-3-yl]methyl-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 134188722
azetidin-3-ylmethanamine;(3Z)-3-butylidene-N-[2-(1,1-difluoroethoxy)ethyl]-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747372
2-(azetidin-3-ylmethyl)-N-(2-methoxyethyl)-6-methyl-3H-isoquinoline-7-carboxamide
CID 123264977
2-(azetidin-3-ylmethyl)-N-(2-methoxyethyl)-8-methyl-3H-isoquinoline-7-carboxamide
CID 123284524
2-(azetidin-3-ylmethyl)-N-(2-cyclopropyloxyethyl)-8-methylisoquinoline-7-carboxamide
CID 124021395
Tert-butyl 3-[[8-(2-methoxyethylcarbamoyl)-3,7-dimethyl-3,4-dihydro-2-benzazepin-2-yl]methyl]azetidine-1-carboxylate
CID 124033930
tert-butyl 3-[[[(E)-[3-(2-methoxypropylcarbamoyl)-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]azetidine-1-carboxylate
CID 134188592
(3Z)-3-[[cyclobutylmethyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 134188878
(3E)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 134188969
tert-butyl 3-[[[(E)-[3-[2-(cyclopropylmethoxy)ethylcarbamoyl]-4-methylcyclohexa-2,4-dien-1-ylidene]methyl]amino]methyl]azetidine-1-carboxylate
CID 134189016
2-[1-(2-ethoxyethyl)-6-oxo-3-pyridinyl]-N-methylacetamide
CID 143442159
(3-Methoxyazetidin-1-yl)-(5-methyl-1,2-dihydropyridin-3-yl)methanone
CID 144460493

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxypropyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;ethane?
The IUPAC name of (3Z)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxypropyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;ethane (CID 144747752) is (3Z)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxypropyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;ethane.
What is the SMILES notation for (3Z)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxypropyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;ethane?
The canonical SMILES for (3Z)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxypropyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;ethane is C=c1cc(C)c(C(=O)NCC(C)OC)c/c1=C/N(C)CC1CNC1.CC.
What is the InChIKey of (3Z)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxypropyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;ethane?
The InChIKey is AOBWYVFVIAPMRG-HBPAQXCTSA-N. The full InChI is InChI=1S/C19H29N3O2.C2H6/c1-13-6-14(2)18(19(23)21-8-15(3)24-5)7-17(13)12-22(4)11-16-9-20-10-16;1-2/h6-7,12,15-16,20H,1,8-11H2,2-5H3,(H,21,23);1-2H3/b17-12-;.
What are the key properties of (3Z)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxypropyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;ethane?
(3Z)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxypropyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;ethane has a molecular weight of 361.53 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxypropyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide;ethane is sourced from PubChem (CID 144747752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).