tert-butyl 2-[2-(3-methylanilino)propyl]piperidine-1-carboxylate

C20H32N2O2 — CID 113248664

IUPACtert-butyl 2-[2-(3-methylanilino)propyl]piperidine-1-carboxylate
SMILESCc1cccc(NC(C)CC2CCCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H32N2O2/c1-15-9-8-10-17(13-15)21-16(2)14-18-11-6-7-12-22(18)19(23)24-20(3,4)5/h8-10,13,16,18,21H,6-7,11-12,14H2,1-5H3
InChIKeyAVHYCOJXMBFQLJ-UHFFFAOYSA-N
MW332.49 g/mol
LogP4.98
Rot. Bonds4

About tert-butyl 2-[2-(3-methylanilino)propyl]piperidine-1-carboxylate

tert-butyl 2-[2-(3-methylanilino)propyl]piperidine-1-carboxylate (PubChem CID 113248664) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is tert-butyl 2-[2-(3-methylanilino)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(3-methylanilino)propyl]piperidine-1-carboxylate
PubChem CID113248664
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Nametert-butyl 2-[2-(3-methylanilino)propyl]piperidine-1-carboxylate
SMILESCc1cccc(NC(C)CC2CCCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H32N2O2/c1-15-9-8-10-17(13-15)21-16(2)14-18-11-6-7-12-22(18)19(23)24-20(3,4)5/h8-10,13,16,18,21H,6-7,11-12,14H2,1-5H3
InChIKeyAVHYCOJXMBFQLJ-UHFFFAOYSA-N
XLogP4.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 2-(2-aminopropyl)piperidine-1-carboxylate
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tert-butyl 2-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]propyl]piperidine-1-carboxylate
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tert-butyl 2-[2-(but-3-yn-2-ylamino)propyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(3-methylanilino)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(3-methylanilino)propyl]piperidine-1-carboxylate (CID 113248664) is tert-butyl 2-[2-(3-methylanilino)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(3-methylanilino)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(3-methylanilino)propyl]piperidine-1-carboxylate is Cc1cccc(NC(C)CC2CCCCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[2-(3-methylanilino)propyl]piperidine-1-carboxylate?
The InChIKey is AVHYCOJXMBFQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-15-9-8-10-17(13-15)21-16(2)14-18-11-6-7-12-22(18)19(23)24-20(3,4)5/h8-10,13,16,18,21H,6-7,11-12,14H2,1-5H3.
What are the key properties of tert-butyl 2-[2-(3-methylanilino)propyl]piperidine-1-carboxylate?
tert-butyl 2-[2-(3-methylanilino)propyl]piperidine-1-carboxylate has a molecular weight of 332.49 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(3-methylanilino)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 113248664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).