tert-butyl 3-[[[(E)-[3-(2-methoxypropylcarbamoyl)-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]azetidine-1-carboxylate

C24H37N3O4 — CID 134188592

IUPACtert-butyl 3-[[[(E)-[3-(2-methoxypropylcarbamoyl)-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]azetidine-1-carboxylate
SMILESC=c1ccc(C(=O)NCC(C)OC)c(C)/c1=C/N(C)CC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H37N3O4/c1-16-9-10-20(22(28)25-11-17(2)30-8)18(3)21(16)15-26(7)12-19-13-27(14-19)23(29)31-24(4,5)6/h9-10,15,17,19H,1,11-14H2,2-8H3,(H,25,28)/b21-15+
InChIKeyJRZHEGSNVQALJP-RCCKNPSSSA-N
MW431.58 g/mol
LogP1.71
Rot. Bonds7

About tert-butyl 3-[[[(E)-[3-(2-methoxypropylcarbamoyl)-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]azetidine-1-carboxylate

tert-butyl 3-[[[(E)-[3-(2-methoxypropylcarbamoyl)-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]azetidine-1-carboxylate (PubChem CID 134188592) has the molecular formula C24H37N3O4 and a molecular weight of 431.58 g/mol. Its IUPAC name is tert-butyl 3-[[[(E)-[3-(2-methoxypropylcarbamoyl)-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[(E)-[3-(2-methoxypropylcarbamoyl)-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]azetidine-1-carboxylate
PubChem CID134188592
Molecular FormulaC24H37N3O4
Molecular Weight431.58 g/mol
Exact Mass431.28
IUPAC Nametert-butyl 3-[[[(E)-[3-(2-methoxypropylcarbamoyl)-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]azetidine-1-carboxylate
SMILESC=c1ccc(C(=O)NCC(C)OC)c(C)/c1=C/N(C)CC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H37N3O4/c1-16-9-10-20(22(28)25-11-17(2)30-8)18(3)21(16)15-26(7)12-19-13-27(14-19)23(29)31-24(4,5)6/h9-10,15,17,19H,1,11-14H2,2-8H3,(H,25,28)/b21-15+
InChIKeyJRZHEGSNVQALJP-RCCKNPSSSA-N
XLogP1.71
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[[(E)-[3-(2-methoxypropylcarbamoyl)-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[(E)-[3-(2-methoxypropylcarbamoyl)-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[(E)-[3-(2-methoxypropylcarbamoyl)-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]azetidine-1-carboxylate (CID 134188592) is tert-butyl 3-[[[(E)-[3-(2-methoxypropylcarbamoyl)-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[(E)-[3-(2-methoxypropylcarbamoyl)-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[(E)-[3-(2-methoxypropylcarbamoyl)-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]azetidine-1-carboxylate is C=c1ccc(C(=O)NCC(C)OC)c(C)/c1=C/N(C)CC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[[(E)-[3-(2-methoxypropylcarbamoyl)-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]azetidine-1-carboxylate?
The InChIKey is JRZHEGSNVQALJP-RCCKNPSSSA-N. The full InChI is InChI=1S/C24H37N3O4/c1-16-9-10-20(22(28)25-11-17(2)30-8)18(3)21(16)15-26(7)12-19-13-27(14-19)23(29)31-24(4,5)6/h9-10,15,17,19H,1,11-14H2,2-8H3,(H,25,28)/b21-15+.
What are the key properties of tert-butyl 3-[[[(E)-[3-(2-methoxypropylcarbamoyl)-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[[(E)-[3-(2-methoxypropylcarbamoyl)-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]azetidine-1-carboxylate has a molecular weight of 431.58 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[(E)-[3-(2-methoxypropylcarbamoyl)-2-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 134188592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).