N-(2,6-dimethylphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide

C18H27N3O2 — CID 113105451

IUPACN-(2,6-dimethylphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
SMILESCc1cccc(C)c1NC(=O)N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C18H27N3O2/c1-14-5-3-6-15(2)17(14)19-18(22)21-10-8-20(9-11-21)13-16-7-4-12-23-16/h3,5-6,16H,4,7-13H2,1-2H3,(H,19,22)
InChIKeyPVZQKQYWBUBMHV-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.63
Rot. Bonds3

About N-(2,6-dimethylphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide

N-(2,6-dimethylphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide (PubChem CID 113105451) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
PubChem CID113105451
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC NameN-(2,6-dimethylphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
SMILESCc1cccc(C)c1NC(=O)N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C18H27N3O2/c1-14-5-3-6-15(2)17(14)19-18(22)21-10-8-20(9-11-21)13-16-7-4-12-23-16/h3,5-6,16H,4,7-13H2,1-2H3,(H,19,22)
InChIKeyPVZQKQYWBUBMHV-UHFFFAOYSA-N
XLogP2.63
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methylphenyl)-4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide
CID 122336906
4-(oxolan-2-ylmethyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113105457
N-[3-(methoxymethyl)phenyl]-4-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carboxamide
CID 95311462
N-(4-ethoxyphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105474
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 23402911
N-(3,4-dichlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carboxamide
CID 51969635
4-(oxolan-2-ylmethyl)-N-(3-prop-2-enoxyphenyl)piperazine-1-carboxamide
CID 56826993
2-methyl-N-[3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]benzamide
CID 134012928
1-(3-methylphenyl)-3-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethyl]urea
CID 55678475
N-(2,6-dimethylphenyl)-4-pentylpiperazine-1-carboxamide
CID 113110798
N-(6-methylsulfonyl-3-pyridinyl)-4-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carboxamide
CID 95342000
4-(oxolan-2-ylmethyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 75889826

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide (CID 113105451) is N-(2,6-dimethylphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide is Cc1cccc(C)c1NC(=O)N1CCN(CC2CCCO2)CC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide?
The InChIKey is PVZQKQYWBUBMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-14-5-3-6-15(2)17(14)19-18(22)21-10-8-20(9-11-21)13-16-7-4-12-23-16/h3,5-6,16H,4,7-13H2,1-2H3,(H,19,22).
What are the key properties of N-(2,6-dimethylphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide?
N-(2,6-dimethylphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide has a molecular weight of 317.43 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 113105451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).