N-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide

C19H24N2O3 — CID 110796248

IUPACN-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(CCNC(=O)c2ccc3c(c2)OCO3)c(C)n1C(C)C
InChIInChI=1S/C19H24N2O3/c1-12(2)21-13(3)9-15(14(21)4)7-8-20-19(22)16-5-6-17-18(10-16)24-11-23-17/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,20,22)
InChIKeyFANUHVGJNDHDRA-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.39
Rot. Bonds5

About N-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 110796248) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is N-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID110796248
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC NameN-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(CCNC(=O)c2ccc3c(c2)OCO3)c(C)n1C(C)C
InChIInChI=1S/C19H24N2O3/c1-12(2)21-13(3)9-15(14(21)4)7-8-20-19(22)16-5-6-17-18(10-16)24-11-23-17/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,20,22)
InChIKeyFANUHVGJNDHDRA-UHFFFAOYSA-N
XLogP3.39
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110795037
N-[(1,2,5-trimethylpyrrol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110642046
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
N-(4-bromopentyl)-1,3-benzodioxole-5-carboxamide
CID 114147566
N-[2-(2-methyl-1,3-oxazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110743046
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 108540330
N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110743024
ethyl N-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethyl]carbamate
CID 110791986
N-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110796294
N-(3-amino-3-oxopropyl)-1,3-benzodioxole-5-carboxamide
CID 82083552
N-[2-(2-methylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 18114578
N-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 110641097

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 110796248) is N-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide is Cc1cc(CCNC(=O)c2ccc3c(c2)OCO3)c(C)n1C(C)C.
What is the InChIKey of N-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is FANUHVGJNDHDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-12(2)21-13(3)9-15(14(21)4)7-8-20-19(22)16-5-6-17-18(10-16)24-11-23-17/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,20,22).
What are the key properties of N-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 328.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 110796248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).