tert-butyl 4-[1-(4-chlorophenyl)-5-(dimethylamino)pentyl]piperazine-1-carboxylate

C22H36ClN3O2 — CID 142156946

IUPACtert-butyl 4-[1-(4-chlorophenyl)-5-(dimethylamino)pentyl]piperazine-1-carboxylate
SMILESCN(C)CCCCC(c1ccc(Cl)cc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H36ClN3O2/c1-22(2,3)28-21(27)26-16-14-25(15-17-26)20(8-6-7-13-24(4)5)18-9-11-19(23)12-10-18/h9-12,20H,6-8,13-17H2,1-5H3
InChIKeyLHKMJUMLGPXZNN-UHFFFAOYSA-N
MW410.00 g/mol
LogP4.67
Rot. Bonds7

About tert-butyl 4-[1-(4-chlorophenyl)-5-(dimethylamino)pentyl]piperazine-1-carboxylate

tert-butyl 4-[1-(4-chlorophenyl)-5-(dimethylamino)pentyl]piperazine-1-carboxylate (PubChem CID 142156946) has the molecular formula C22H36ClN3O2 and a molecular weight of 410.00 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-chlorophenyl)-5-(dimethylamino)pentyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-chlorophenyl)-5-(dimethylamino)pentyl]piperazine-1-carboxylate
PubChem CID142156946
Molecular FormulaC22H36ClN3O2
Molecular Weight410.00 g/mol
Exact Mass409.25
IUPAC Nametert-butyl 4-[1-(4-chlorophenyl)-5-(dimethylamino)pentyl]piperazine-1-carboxylate
SMILESCN(C)CCCCC(c1ccc(Cl)cc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H36ClN3O2/c1-22(2,3)28-21(27)26-16-14-25(15-17-26)20(8-6-7-13-24(4)5)18-9-11-19(23)12-10-18/h9-12,20H,6-8,13-17H2,1-5H3
InChIKeyLHKMJUMLGPXZNN-UHFFFAOYSA-N
XLogP4.67
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.00
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile
CID 142156796
tert-butyl 4-(3-hydroxy-1-phenylpropyl)piperazine-1-carboxylate
CID 142661174
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate
CID 175168311
tert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate
CID 28703969
tert-butyl 4-[2-(dipropylamino)-1-phenylethyl]piperazine-1-carboxylate
CID 58786483
tert-butyl 4-[(1R)-2-amino-1-phenylethyl]piperazine-1-carboxylate
CID 51623312
tert-butyl 4-[(1R)-2-amino-1-(4-methoxyphenyl)ethyl]piperazine-1-carboxylate
CID 28703897
tert-butyl 4-[3-(4-chlorophenyl)-2-hydroxypropanoyl]piperazine-1-carboxylate
CID 118165563
tert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane
CID 143935572
tert-butyl 4-[1-[4-(4-chlorophenyl)phenyl]ethyl]piperazine-1-carboxylate;methyl formate
CID 142599106
tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate
CID 127118642

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-chlorophenyl)-5-(dimethylamino)pentyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-chlorophenyl)-5-(dimethylamino)pentyl]piperazine-1-carboxylate (CID 142156946) is tert-butyl 4-[1-(4-chlorophenyl)-5-(dimethylamino)pentyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-chlorophenyl)-5-(dimethylamino)pentyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-chlorophenyl)-5-(dimethylamino)pentyl]piperazine-1-carboxylate is CN(C)CCCCC(c1ccc(Cl)cc1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-chlorophenyl)-5-(dimethylamino)pentyl]piperazine-1-carboxylate?
The InChIKey is LHKMJUMLGPXZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36ClN3O2/c1-22(2,3)28-21(27)26-16-14-25(15-17-26)20(8-6-7-13-24(4)5)18-9-11-19(23)12-10-18/h9-12,20H,6-8,13-17H2,1-5H3.
What are the key properties of tert-butyl 4-[1-(4-chlorophenyl)-5-(dimethylamino)pentyl]piperazine-1-carboxylate?
tert-butyl 4-[1-(4-chlorophenyl)-5-(dimethylamino)pentyl]piperazine-1-carboxylate has a molecular weight of 410.00 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-chlorophenyl)-5-(dimethylamino)pentyl]piperazine-1-carboxylate is sourced from PubChem (CID 142156946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).