N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chloro-2-methylphenyl)piperazine-1-carboxamide

C20H22ClN3O3 — CID 113108277

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(4-chloro-2-methylphenyl)piperazine-1-carboxamide
SMILESCc1cc(Cl)ccc1N1CCN(C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H22ClN3O3/c1-14-10-16(21)3-4-17(14)23-6-8-24(9-7-23)20(25)22-12-15-2-5-18-19(11-15)27-13-26-18/h2-5,10-11H,6-9,12-13H2,1H3,(H,22,25)
InChIKeyPEJUENJOSLZSIV-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.41
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chloro-2-methylphenyl)piperazine-1-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chloro-2-methylphenyl)piperazine-1-carboxamide (PubChem CID 113108277) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chloro-2-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(4-chloro-2-methylphenyl)piperazine-1-carboxamide
PubChem CID113108277
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(4-chloro-2-methylphenyl)piperazine-1-carboxamide
SMILESCc1cc(Cl)ccc1N1CCN(C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H22ClN3O3/c1-14-10-16(21)3-4-17(14)23-6-8-24(9-7-23)20(25)22-12-15-2-5-18-19(11-15)27-13-26-18/h2-5,10-11H,6-9,12-13H2,1H3,(H,22,25)
InChIKeyPEJUENJOSLZSIV-UHFFFAOYSA-N
XLogP3.41
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1-carboxamide
CID 27537986
4-(4-chloro-2-methylphenyl)-N-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107485
4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 110301206
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113108282
N-(1,3-benzodioxol-5-ylmethyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 38221399
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108508619
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105659
N-(1,3-benzodioxol-5-ylmethyl)-N'-(5-chloro-2-methylphenyl)oxamide
CID 7585438
4-(5-chloro-2-methylphenyl)-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106958
4-(4-chloro-2-methylphenyl)-N-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
CID 113106058
4-(2,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 113108791

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chloro-2-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chloro-2-methylphenyl)piperazine-1-carboxamide (CID 113108277) is N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chloro-2-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chloro-2-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chloro-2-methylphenyl)piperazine-1-carboxamide is Cc1cc(Cl)ccc1N1CCN(C(=O)NCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chloro-2-methylphenyl)piperazine-1-carboxamide?
The InChIKey is PEJUENJOSLZSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-14-10-16(21)3-4-17(14)23-6-8-24(9-7-23)20(25)22-12-15-2-5-18-19(11-15)27-13-26-18/h2-5,10-11H,6-9,12-13H2,1H3,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chloro-2-methylphenyl)piperazine-1-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chloro-2-methylphenyl)piperazine-1-carboxamide has a molecular weight of 387.87 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chloro-2-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 113108277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).