4-[(4-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide

C20H22ClN3O3 — CID 17087357

IUPAC4-[(4-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H22ClN3O3/c21-16-3-1-15(2-4-16)14-23-7-9-24(10-8-23)20(25)22-17-5-6-18-19(13-17)27-12-11-26-18/h1-6,13H,7-12,14H2,(H,22,25)
InChIKeyINKGSVKZPDCPQG-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.46
Rot. Bonds3

About 4-[(4-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide

4-[(4-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide (PubChem CID 17087357) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
PubChem CID17087357
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name4-[(4-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H22ClN3O3/c21-16-3-1-15(2-4-16)14-23-7-9-24(10-8-23)20(25)22-17-5-6-18-19(13-17)27-12-11-26-18/h1-6,13H,7-12,14H2,(H,22,25)
InChIKeyINKGSVKZPDCPQG-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 17087387
4-[(5-chlorothiophen-2-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
CID 17149149
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107431
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 1343320
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide
CID 1079402
N-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide
CID 113107888
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(naphthalen-1-ylmethyl)piperazine-1-carboxamide
CID 17349195
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105757
4-[(4-chlorophenyl)methyl]-N-(3,5-dimethylphenyl)piperazine-1-carboxamide
CID 113107874
(4-chlorophenyl)methyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]azanium
CID 7819332
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 45361840
4-[(4-chlorophenyl)methyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113107881

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide (CID 17087357) is 4-[(4-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide?
The InChIKey is INKGSVKZPDCPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c21-16-3-1-15(2-4-16)14-23-7-9-24(10-8-23)20(25)22-17-5-6-18-19(13-17)27-12-11-26-18/h1-6,13H,7-12,14H2,(H,22,25).
What are the key properties of 4-[(4-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide?
4-[(4-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide has a molecular weight of 387.87 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide is sourced from PubChem (CID 17087357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).