4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide

C21H25N3O3 — CID 108988779

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide
SMILESCC(NC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1
InChIInChI=1S/C21H25N3O3/c1-16(18-5-3-2-4-6-18)22-21(25)24-11-9-23(10-12-24)14-17-7-8-19-20(13-17)27-15-26-19/h2-8,13,16H,9-12,14-15H2,1H3,(H,22,25)
InChIKeyYMGMXKZMJBAIFT-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.00
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide

4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide (PubChem CID 108988779) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide
PubChem CID108988779
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide
SMILESCC(NC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1
InChIInChI=1S/C21H25N3O3/c1-16(18-5-3-2-4-6-18)22-21(25)24-11-9-23(10-12-24)14-17-7-8-19-20(13-17)27-15-26-19/h2-8,13,16H,9-12,14-15H2,1H3,(H,22,25)
InChIKeyYMGMXKZMJBAIFT-UHFFFAOYSA-N
XLogP3.00
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylamino)ethanone
CID 78694659
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide
CID 42858745
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 8531495
N-[(1S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide
CID 125054870
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
CID 8531474
4-(1,3-benzodioxol-5-ylmethyl)-N-(2-sulfanylphenyl)piperazine-1-carboxamide
CID 108886536
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2S)-2-phenylbutyl]propanamide
CID 8546843
N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethyl)piperazine-1-carboxamide
CID 113107192
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
2-amino-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 42695320
4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylcyclobutyl)piperazine-1-carboxamide
CID 113216949
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8531521

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide (CID 108988779) is 4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide is CC(NC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide?
The InChIKey is YMGMXKZMJBAIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-16(18-5-3-2-4-6-18)22-21(25)24-11-9-23(10-12-24)14-17-7-8-19-20(13-17)27-15-26-19/h2-8,13,16H,9-12,14-15H2,1H3,(H,22,25).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 3.00, 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-(1-phenylethyl)piperazine-1-carboxamide is sourced from PubChem (CID 108988779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).