tert-butyl 3-[4-[[2-(methylamino)phenyl]carbamoyl]anilino]azetidine-1-carboxylate

C22H28N4O3 — CID 148645296

IUPACtert-butyl 3-[4-[[2-(methylamino)phenyl]carbamoyl]anilino]azetidine-1-carboxylate
SMILESCNc1ccccc1NC(=O)c1ccc(NC2CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C22H28N4O3/c1-22(2,3)29-21(28)26-13-17(14-26)24-16-11-9-15(10-12-16)20(27)25-19-8-6-5-7-18(19)23-4/h5-12,17,23-24H,13-14H2,1-4H3,(H,25,27)
InChIKeyNKVJCRCSMOISPW-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.01
Rot. Bonds5

About tert-butyl 3-[4-[[2-(methylamino)phenyl]carbamoyl]anilino]azetidine-1-carboxylate

tert-butyl 3-[4-[[2-(methylamino)phenyl]carbamoyl]anilino]azetidine-1-carboxylate (PubChem CID 148645296) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is tert-butyl 3-[4-[[2-(methylamino)phenyl]carbamoyl]anilino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[2-(methylamino)phenyl]carbamoyl]anilino]azetidine-1-carboxylate
PubChem CID148645296
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Nametert-butyl 3-[4-[[2-(methylamino)phenyl]carbamoyl]anilino]azetidine-1-carboxylate
SMILESCNc1ccccc1NC(=O)c1ccc(NC2CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C22H28N4O3/c1-22(2,3)29-21(28)26-13-17(14-26)24-16-11-9-15(10-12-16)20(27)25-19-8-6-5-7-18(19)23-4/h5-12,17,23-24H,13-14H2,1-4H3,(H,25,27)
InChIKeyNKVJCRCSMOISPW-UHFFFAOYSA-N
XLogP4.01
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[4-[[2-(methylamino)phenyl]carbamoyl]anilino]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

Related Compounds

4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid
CID 63302717
tert-butyl 3-(3-iodo-4-methylanilino)azetidine-1-carboxylate
CID 63440330
tert-butyl 3-(2-ethylsulfanylanilino)azetidine-1-carboxylate
CID 63302854
tert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate
CID 119054201
tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate
CID 63422241
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl 3-[4-(1H-pyrazol-5-yl)anilino]azetidine-1-carboxylate
CID 103645667
N-[2-(methylamino)phenyl]benzamide
CID 101444547
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate
CID 126805389
tert-butyl 3-(3,5-dichloro-4-hydroxyanilino)azetidine-1-carboxylate
CID 107678952
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[2-(methylamino)phenyl]carbamoyl]anilino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[[2-(methylamino)phenyl]carbamoyl]anilino]azetidine-1-carboxylate (CID 148645296) is tert-butyl 3-[4-[[2-(methylamino)phenyl]carbamoyl]anilino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[[2-(methylamino)phenyl]carbamoyl]anilino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[[2-(methylamino)phenyl]carbamoyl]anilino]azetidine-1-carboxylate is CNc1ccccc1NC(=O)c1ccc(NC2CN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[4-[[2-(methylamino)phenyl]carbamoyl]anilino]azetidine-1-carboxylate?
The InChIKey is NKVJCRCSMOISPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-22(2,3)29-21(28)26-13-17(14-26)24-16-11-9-15(10-12-16)20(27)25-19-8-6-5-7-18(19)23-4/h5-12,17,23-24H,13-14H2,1-4H3,(H,25,27).
What are the key properties of tert-butyl 3-[4-[[2-(methylamino)phenyl]carbamoyl]anilino]azetidine-1-carboxylate?
tert-butyl 3-[4-[[2-(methylamino)phenyl]carbamoyl]anilino]azetidine-1-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[2-(methylamino)phenyl]carbamoyl]anilino]azetidine-1-carboxylate is sourced from PubChem (CID 148645296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).