4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide

C20H22ClN3O3 — CID 110301206

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H22ClN3O3/c21-17-3-1-2-15(10-17)12-22-20(25)24-8-6-23(7-9-24)13-16-4-5-18-19(11-16)27-14-26-18/h1-5,10-11H,6-9,12-14H2,(H,22,25)
InChIKeyCLPMDBXKMHERAV-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.10
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide

4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide (PubChem CID 110301206) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
PubChem CID110301206
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H22ClN3O3/c21-17-3-1-2-15(10-17)12-22-20(25)24-8-6-23(7-9-24)13-16-4-5-18-19(11-16)27-14-26-18/h1-5,10-11H,6-9,12-14H2,(H,22,25)
InChIKeyCLPMDBXKMHERAV-UHFFFAOYSA-N
XLogP3.10
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide
CID 1079402
1,3-benzodioxol-5-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642805
4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-3-ylmethyl)piperazine-1-carboxamide
CID 119065330
4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 94478472
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105659
N-[[3-(aminomethyl)phenyl]methyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide
CID 108519066
N-[(3-chlorophenyl)methyl]-4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxamide
CID 25468861
N-[(3-chlorophenyl)methyl]-4-ethylpiperazine-1-carboxamide
CID 110301174
4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboxamide
CID 51084994
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 113108277
3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide
CID 73257738
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 1343320

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide (CID 110301206) is 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide is O=C(NCc1cccc(Cl)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is CLPMDBXKMHERAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c21-17-3-1-2-15(10-17)12-22-20(25)24-8-6-23(7-9-24)13-16-4-5-18-19(11-16)27-14-26-18/h1-5,10-11H,6-9,12-14H2,(H,22,25).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 387.87 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 110301206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).