tert-butyl 4-[(4-chloro-N-propanoylanilino)methyl]piperidine-1-carboxylate

C20H29ClN2O3 — CID 68509585

IUPACtert-butyl 4-[(4-chloro-N-propanoylanilino)methyl]piperidine-1-carboxylate
SMILESCCC(=O)N(CC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H29ClN2O3/c1-5-18(24)23(17-8-6-16(21)7-9-17)14-15-10-12-22(13-11-15)19(25)26-20(2,3)4/h6-9,15H,5,10-14H2,1-4H3
InChIKeyVEVQVNGROGGSSU-UHFFFAOYSA-N
MW380.92 g/mol
LogP4.73
Rot. Bonds4

About tert-butyl 4-[(4-chloro-N-propanoylanilino)methyl]piperidine-1-carboxylate

tert-butyl 4-[(4-chloro-N-propanoylanilino)methyl]piperidine-1-carboxylate (PubChem CID 68509585) has the molecular formula C20H29ClN2O3 and a molecular weight of 380.92 g/mol. Its IUPAC name is tert-butyl 4-[(4-chloro-N-propanoylanilino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chloro-N-propanoylanilino)methyl]piperidine-1-carboxylate
PubChem CID68509585
Molecular FormulaC20H29ClN2O3
Molecular Weight380.92 g/mol
Exact Mass380.19
IUPAC Nametert-butyl 4-[(4-chloro-N-propanoylanilino)methyl]piperidine-1-carboxylate
SMILESCCC(=O)N(CC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H29ClN2O3/c1-5-18(24)23(17-8-6-16(21)7-9-17)14-15-10-12-22(13-11-15)19(25)26-20(2,3)4/h6-9,15H,5,10-14H2,1-4H3
InChIKeyVEVQVNGROGGSSU-UHFFFAOYSA-N
XLogP4.73
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 ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[(4-chloro-N-propanoylanilino)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 4-[(4-chlorophenyl)-(cyclopropylmethyl)carbamoyl]piperidine-1-carboxylate
CID 118602708
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-[[[2-(4-chlorophenyl)acetyl]-methylamino]methyl]piperidine-1-carboxylate
CID 110601429
tert-butyl 4-[1-(4-chlorophenyl)-1-hydroxypropyl]piperidine-1-carboxylate
CID 70946864
tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane
CID 156860747
tert-butyl 4-[2-(N-ethylanilino)-2-oxoethyl]piperidine-1-carboxylate
CID 52775607
tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate
CID 10024835
tert-butyl 3-[[(4-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71506034
tert-butyl 3-[[4-(4-chlorophenoxy)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]methyl]pyrrolidine-1-carboxylate
CID 86274514
tert-butyl 4-[(dipropylamino)methyl]piperidine-1-carboxylate
CID 123464711
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989102

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chloro-N-propanoylanilino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-chloro-N-propanoylanilino)methyl]piperidine-1-carboxylate (CID 68509585) is tert-butyl 4-[(4-chloro-N-propanoylanilino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-chloro-N-propanoylanilino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-chloro-N-propanoylanilino)methyl]piperidine-1-carboxylate is CCC(=O)N(CC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 4-[(4-chloro-N-propanoylanilino)methyl]piperidine-1-carboxylate?
The InChIKey is VEVQVNGROGGSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O3/c1-5-18(24)23(17-8-6-16(21)7-9-17)14-15-10-12-22(13-11-15)19(25)26-20(2,3)4/h6-9,15H,5,10-14H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-chloro-N-propanoylanilino)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-chloro-N-propanoylanilino)methyl]piperidine-1-carboxylate has a molecular weight of 380.92 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chloro-N-propanoylanilino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 68509585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).