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

C19H20ClN3O3 — CID 1079402

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H20ClN3O3/c20-15-2-1-3-16(11-15)21-19(24)23-8-6-22(7-9-23)12-14-4-5-17-18(10-14)26-13-25-17/h1-5,10-11H,6-9,12-13H2,(H,21,24)
InChIKeyRYQFCPILDIVUHU-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.42
Rot. Bonds3

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

4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide (PubChem CID 1079402) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide
PubChem CID1079402
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H20ClN3O3/c20-15-2-1-3-16(11-15)21-19(24)23-8-6-22(7-9-23)12-14-4-5-17-18(10-14)26-13-25-17/h1-5,10-11H,6-9,12-13H2,(H,21,24)
InChIKeyRYQFCPILDIVUHU-UHFFFAOYSA-N
XLogP3.42
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide
CID 3570763
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 1343320
4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 110301206
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dihydroxyphenyl)piperazine-1-carboxamide
CID 108895611
4-[(4-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
CID 17087357
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 108866282
4-(1,3-benzodioxol-5-ylmethyl)-N-(2-sulfanylphenyl)piperazine-1-carboxamide
CID 108886536
N-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 19293524
1,3-benzodioxol-5-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642805
4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-indazol-6-yl)piperazine-1-carboxamide
CID 72850721
4-(1,3-benzodioxol-5-ylmethyl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 108989994
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxo-N-phenylpropanamide
CID 108950404

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide (CID 1079402) is 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide is O=C(Nc1cccc(Cl)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide?
The InChIKey is RYQFCPILDIVUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c20-15-2-1-3-16(11-15)21-19(24)23-8-6-22(7-9-23)12-14-4-5-17-18(10-14)26-13-25-17/h1-5,10-11H,6-9,12-13H2,(H,21,24).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide has a molecular weight of 373.84 g/mol, XLogP of 3.42, 3 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)piperazine-1-carboxamide is sourced from PubChem (CID 1079402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).