tert-butyl 4-[[[2-(4-chlorophenyl)acetyl]-methylamino]methyl]piperidine-1-carboxylate

C20H29ClN2O3 — CID 110601429

IUPACtert-butyl 4-[[[2-(4-chlorophenyl)acetyl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H29ClN2O3/c1-20(2,3)26-19(25)23-11-9-16(10-12-23)14-22(4)18(24)13-15-5-7-17(21)8-6-15/h5-8,16H,9-14H2,1-4H3
InChIKeyICFOBYPZRQWFTM-UHFFFAOYSA-N
MW380.92 g/mol
LogP3.99
Rot. Bonds4

About tert-butyl 4-[[[2-(4-chlorophenyl)acetyl]-methylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[2-(4-chlorophenyl)acetyl]-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 110601429) has the molecular formula C20H29ClN2O3 and a molecular weight of 380.92 g/mol. Its IUPAC name is tert-butyl 4-[[[2-(4-chlorophenyl)acetyl]-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[2-(4-chlorophenyl)acetyl]-methylamino]methyl]piperidine-1-carboxylate
PubChem CID110601429
Molecular FormulaC20H29ClN2O3
Molecular Weight380.92 g/mol
Exact Mass380.19
IUPAC Nametert-butyl 4-[[[2-(4-chlorophenyl)acetyl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H29ClN2O3/c1-20(2,3)26-19(25)23-11-9-16(10-12-23)14-22(4)18(24)13-15-5-7-17(21)8-6-15/h5-8,16H,9-14H2,1-4H3
InChIKeyICFOBYPZRQWFTM-UHFFFAOYSA-N
XLogP3.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(4-chloro-N-propanoylanilino)methyl]piperidine-1-carboxylate
CID 68509585
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 3-[[(4-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71506034
tert-butyl 4-[[methyl-[2-(4-methylphenoxy)acetyl]amino]methyl]piperidine-1-carboxylate
CID 110601443
tert-butyl 4-[(4-chlorophenyl)-(cyclopropylmethyl)carbamoyl]piperidine-1-carboxylate
CID 118602708
tert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71647875
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 4-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111131754
tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989102
tert-butyl 4-[2-(4-chlorophenyl)ethylamino]piperidine-1-carboxylate
CID 75365665
tert-butyl 3-[[(2-aminoacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66563919
tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate
CID 10024835

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[2-(4-chlorophenyl)acetyl]-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[2-(4-chlorophenyl)acetyl]-methylamino]methyl]piperidine-1-carboxylate (CID 110601429) is tert-butyl 4-[[[2-(4-chlorophenyl)acetyl]-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[2-(4-chlorophenyl)acetyl]-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[2-(4-chlorophenyl)acetyl]-methylamino]methyl]piperidine-1-carboxylate is CN(CC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 4-[[[2-(4-chlorophenyl)acetyl]-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is ICFOBYPZRQWFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O3/c1-20(2,3)26-19(25)23-11-9-16(10-12-23)14-22(4)18(24)13-15-5-7-17(21)8-6-15/h5-8,16H,9-14H2,1-4H3.
What are the key properties of tert-butyl 4-[[[2-(4-chlorophenyl)acetyl]-methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[2-(4-chlorophenyl)acetyl]-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 380.92 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[2-(4-chlorophenyl)acetyl]-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 110601429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).