[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1-phenylbutyl] carbamate

C20H25ClN4O2 — CID 67281993

IUPAC[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1-phenylbutyl] carbamate
SMILESNC(=O)OC(CCCN1CCN(c2ncccc2Cl)CC1)c1ccccc1
InChIInChI=1S/C20H25ClN4O2/c21-17-8-4-10-23-19(17)25-14-12-24(13-15-25)11-5-9-18(27-20(22)26)16-6-2-1-3-7-16/h1-4,6-8,10,18H,5,9,11-15H2,(H2,22,26)
InChIKeyPHLAWDNJEMYMBU-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.47
Rot. Bonds7

About [4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1-phenylbutyl] carbamate

[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1-phenylbutyl] carbamate (PubChem CID 67281993) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is [4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1-phenylbutyl] carbamate.

Molecular Properties

Compound Name[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1-phenylbutyl] carbamate
PubChem CID67281993
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Name[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1-phenylbutyl] carbamate
SMILESNC(=O)OC(CCCN1CCN(c2ncccc2Cl)CC1)c1ccccc1
InChIInChI=1S/C20H25ClN4O2/c21-17-8-4-10-23-19(17)25-14-12-24(13-15-25)11-5-9-18(27-20(22)26)16-6-2-1-3-7-16/h1-4,6-8,10,18H,5,9,11-15H2,(H2,22,26)
InChIKeyPHLAWDNJEMYMBU-UHFFFAOYSA-N
XLogP3.47
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)butyl] carbamate
CID 67281606
[1-phenyl-3-(4-phenylpiperazin-1-yl)propyl] carbamate
CID 67281861
[(1R)-3-[4-(4-chlorophenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
CID 68632305
4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butanoic acid
CID 119994229
[3-[4-(2-methylphenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
CID 67281007
[1-(3-chlorophenyl)-3-(4-phenylpiperazin-1-yl)propyl] carbamate
CID 67281133
[1-[4-(dimethylamino)phenyl]-3-(4-phenylpiperazin-1-yl)propyl] carbamate
CID 67281574
2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxamide
CID 10026785
N-benzhydryl-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide
CID 21037675
benzyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride
CID 172792056
2-phenylethyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate
CID 22923300
1,3-diphenylpropyl carbamate
CID 154100927

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1-phenylbutyl] carbamate?
The IUPAC name of [4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1-phenylbutyl] carbamate (CID 67281993) is [4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1-phenylbutyl] carbamate.
What is the SMILES notation for [4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1-phenylbutyl] carbamate?
The canonical SMILES for [4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1-phenylbutyl] carbamate is NC(=O)OC(CCCN1CCN(c2ncccc2Cl)CC1)c1ccccc1.
What is the InChIKey of [4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1-phenylbutyl] carbamate?
The InChIKey is PHLAWDNJEMYMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c21-17-8-4-10-23-19(17)25-14-12-24(13-15-25)11-5-9-18(27-20(22)26)16-6-2-1-3-7-16/h1-4,6-8,10,18H,5,9,11-15H2,(H2,22,26).
What are the key properties of [4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1-phenylbutyl] carbamate?
[4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1-phenylbutyl] carbamate has a molecular weight of 388.90 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-1-phenylbutyl] carbamate is sourced from PubChem (CID 67281993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).