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

C19H20BrN3O3 — CID 3570763

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1cccc(Br)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H20BrN3O3/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)
InChIKeyDEFPEVLQDWIKKA-UHFFFAOYSA-N
MW418.29 g/mol
LogP3.53
Rot. Bonds3

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

4-(1,3-benzodioxol-5-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide (PubChem CID 3570763) has the molecular formula C19H20BrN3O3 and a molecular weight of 418.29 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide
PubChem CID3570763
Molecular FormulaC19H20BrN3O3
Molecular Weight418.29 g/mol
Exact Mass417.07
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1cccc(Br)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H20BrN3O3/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)
InChIKeyDEFPEVLQDWIKKA-UHFFFAOYSA-N
XLogP3.53
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.53
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
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dihydroxyphenyl)piperazine-1-carboxamide
CID 108895611
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 1343320
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
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
4-(1,3-benzodioxol-5-ylmethyl)-N-(1,2-oxazol-5-yl)piperazine-1-carboxamide
CID 108814212
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide
CID 2260888
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-oxoacetamide
CID 44902409
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-oxo-4H-1,4-benzoxazin-5-yl)piperazine-1-carboxamide
CID 166400937

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide (CID 3570763) is 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide is O=C(Nc1cccc(Br)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide?
The InChIKey is DEFPEVLQDWIKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3/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-bromophenyl)piperazine-1-carboxamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide has a molecular weight of 418.29 g/mol, XLogP of 3.53, 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-bromophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 3570763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).