tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate

C18H27ClN2O2 — CID 103759145

IUPACtert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate
SMILESCc1ccc(NCC2CCCN(C(=O)OC(C)(C)C)C2)cc1Cl
InChIInChI=1S/C18H27ClN2O2/c1-13-7-8-15(10-16(13)19)20-11-14-6-5-9-21(12-14)17(22)23-18(2,3)4/h7-8,10,14,20H,5-6,9,11-12H2,1-4H3
InChIKeyYZXBQQNADGRZGG-UHFFFAOYSA-N
MW338.88 g/mol
LogP4.71
Rot. Bonds3

About tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate

tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate (PubChem CID 103759145) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate
PubChem CID103759145
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Nametert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate
SMILESCc1ccc(NCC2CCCN(C(=O)OC(C)(C)C)C2)cc1Cl
InChIInChI=1S/C18H27ClN2O2/c1-13-7-8-15(10-16(13)19)20-11-14-6-5-9-21(12-14)17(22)23-18(2,3)4/h7-8,10,14,20H,5-6,9,11-12H2,1-4H3
InChIKeyYZXBQQNADGRZGG-UHFFFAOYSA-N
XLogP4.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-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

tert-butyl 3-[(4-chloro-3-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103759201
tert-butyl 3-[(2-chloro-6-methylanilino)methyl]piperidine-1-carboxylate
CID 103759250
tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate
CID 113256271
tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355377
tert-butyl 3-[[4-[(3-chloro-2-hydroxypropyl)amino]anilino]methyl]piperidine-1-carboxylate
CID 168638386
tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate
CID 126811170
tert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate
CID 107364244
tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
CID 103980355
tert-butyl 3-[(3-fluoro-4-nitroanilino)methyl]piperidine-1-carboxylate
CID 113337644
tert-butyl 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate
CID 113343346
tert-butyl 3-[[(6-methoxy-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 103759143
tert-butyl 3-[[4-(1,2,2-tricyanoethenylamino)anilino]methyl]piperidine-1-carboxylate
CID 168608227

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate (CID 103759145) is tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate is Cc1ccc(NCC2CCCN(C(=O)OC(C)(C)C)C2)cc1Cl.
What is the InChIKey of tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate?
The InChIKey is YZXBQQNADGRZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-13-7-8-15(10-16(13)19)20-11-14-6-5-9-21(12-14)17(22)23-18(2,3)4/h7-8,10,14,20H,5-6,9,11-12H2,1-4H3.
What are the key properties of tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate has a molecular weight of 338.88 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 103759145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).