tert-butyl 4-[2-(3-methylphenyl)ethylcarbamoylamino]piperidine-1-carboxylate

C20H31N3O3 — CID 108900871

IUPACtert-butyl 4-[2-(3-methylphenyl)ethylcarbamoylamino]piperidine-1-carboxylate
SMILESCc1cccc(CCNC(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C20H31N3O3/c1-15-6-5-7-16(14-15)8-11-21-18(24)22-17-9-12-23(13-10-17)19(25)26-20(2,3)4/h5-7,14,17H,8-13H2,1-4H3,(H2,21,22,24)
InChIKeySBPSDICHDKNSPJ-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.24
Rot. Bonds4

About tert-butyl 4-[2-(3-methylphenyl)ethylcarbamoylamino]piperidine-1-carboxylate

tert-butyl 4-[2-(3-methylphenyl)ethylcarbamoylamino]piperidine-1-carboxylate (PubChem CID 108900871) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-methylphenyl)ethylcarbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-methylphenyl)ethylcarbamoylamino]piperidine-1-carboxylate
PubChem CID108900871
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Nametert-butyl 4-[2-(3-methylphenyl)ethylcarbamoylamino]piperidine-1-carboxylate
SMILESCc1cccc(CCNC(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C20H31N3O3/c1-15-6-5-7-16(14-15)8-11-21-18(24)22-17-9-12-23(13-10-17)19(25)26-20(2,3)4/h5-7,14,17H,8-13H2,1-4H3,(H2,21,22,24)
InChIKeySBPSDICHDKNSPJ-UHFFFAOYSA-N
XLogP3.24
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-1-(1-methylpiperidin-4-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 808435
1-(1-Acetylpiperidin-4-yl)-1-methyl-3-(4-phenylcyclohexyl)urea
CID 10155286
(R)-tert-butyl 4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)piperidine-1-carboxylate
CID 44592508
1-(trans-2-Phenylcyclopropyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49782571
1-(4-Phenylbutyl)-3-piperidin-4-ylurea
CID 154665761
4-benzyl-N-propylpiperidine-1-carboxamide
CID 6469905
tert-butyl (3R)-3-phenylpiperazine-1-carboxylate
CID 7015616
2-ethyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperidine-1-carboxamide
CID 4072352
tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]heptyl]carbamate
CID 53316899
tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate
CID 53318204
tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]heptyl]carbamate
CID 53319561
tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]amino]hexyl]carbamate
CID 53320856

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-methylphenyl)ethylcarbamoylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-methylphenyl)ethylcarbamoylamino]piperidine-1-carboxylate (CID 108900871) is tert-butyl 4-[2-(3-methylphenyl)ethylcarbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-methylphenyl)ethylcarbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-methylphenyl)ethylcarbamoylamino]piperidine-1-carboxylate is Cc1cccc(CCNC(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[2-(3-methylphenyl)ethylcarbamoylamino]piperidine-1-carboxylate?
The InChIKey is SBPSDICHDKNSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-15-6-5-7-16(14-15)8-11-21-18(24)22-17-9-12-23(13-10-17)19(25)26-20(2,3)4/h5-7,14,17H,8-13H2,1-4H3,(H2,21,22,24).
What are the key properties of tert-butyl 4-[2-(3-methylphenyl)ethylcarbamoylamino]piperidine-1-carboxylate?
tert-butyl 4-[2-(3-methylphenyl)ethylcarbamoylamino]piperidine-1-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-methylphenyl)ethylcarbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 108900871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).