N-[2-methyl-4-(piperazine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide

C20H21N3O4 — CID 23828275

IUPACN-[2-methyl-4-(piperazine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C(=O)N2CCNCC2)ccc1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H21N3O4/c1-13-10-15(20(25)23-8-6-21-7-9-23)2-4-16(13)22-19(24)14-3-5-17-18(11-14)27-12-26-17/h2-5,10-11,21H,6-9,12H2,1H3,(H,22,24)
InChIKeyKLQASWKREGTBIG-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.02
Rot. Bonds3

About N-[2-methyl-4-(piperazine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide

N-[2-methyl-4-(piperazine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 23828275) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[2-methyl-4-(piperazine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-4-(piperazine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID23828275
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC NameN-[2-methyl-4-(piperazine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C(=O)N2CCNCC2)ccc1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H21N3O4/c1-13-10-15(20(25)23-8-6-21-7-9-23)2-4-16(13)22-19(24)14-3-5-17-18(11-14)27-12-26-17/h2-5,10-11,21H,6-9,12H2,1H3,(H,22,24)
InChIKeyKLQASWKREGTBIG-UHFFFAOYSA-N
XLogP2.02
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[4-(1,4-diazepane-1-carbonyl)-2-methylphenyl]benzamide
CID 23885173
N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide
CID 23939947
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-1,3-benzodioxole-5-carboxamide
CID 42157747
methyl N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]carbamate
CID 23796609
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 23910157
N-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 108557334
N-[2-methyl-5-(piperazine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119402734
N-[4-[(2-aminoacetyl)amino]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 39185578
[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-piperidin-4-ylmethanone
CID 119278638
1,3-benzodioxol-5-yl-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 66195384
N-(5-carbamoyl-2-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 23992808
N-(5-bromo-4-fluoro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 103274651

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-(piperazine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-methyl-4-(piperazine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 23828275) is N-[2-methyl-4-(piperazine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-methyl-4-(piperazine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-methyl-4-(piperazine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide is Cc1cc(C(=O)N2CCNCC2)ccc1NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-methyl-4-(piperazine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KLQASWKREGTBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-13-10-15(20(25)23-8-6-21-7-9-23)2-4-16(13)22-19(24)14-3-5-17-18(11-14)27-12-26-17/h2-5,10-11,21H,6-9,12H2,1H3,(H,22,24).
What are the key properties of N-[2-methyl-4-(piperazine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[2-methyl-4-(piperazine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-(piperazine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 23828275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).