N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide

C27H31N3O3 — CID 35558175

IUPACN-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c(C)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H31N3O3/c1-19-16-24(20(2)30(19)23-8-9-25-26(17-23)33-15-14-32-25)27(31)28-22-10-12-29(13-11-22)18-21-6-4-3-5-7-21/h3-9,16-17,22H,10-15,18H2,1-2H3,(H,28,31)
InChIKeyNOPGCASTCSTZAX-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.26
Rot. Bonds5

About N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide

N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 35558175) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID35558175
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC NameN-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c(C)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H31N3O3/c1-19-16-24(20(2)30(19)23-8-9-25-26(17-23)33-15-14-32-25)27(31)28-22-10-12-29(13-11-22)18-21-6-4-3-5-7-21/h3-9,16-17,22H,10-15,18H2,1-2H3,(H,28,31)
InChIKeyNOPGCASTCSTZAX-UHFFFAOYSA-N
XLogP4.26
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpyrrole-3-carboxamide
CID 55992821
N-(1-benzylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9114216
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-phenylmethoxypyrrole-3-carboxamide
CID 55567277
N-[1-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-2-methylpropanamide
CID 55849913
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 42949159
N-(1-benzylpiperidin-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 2814953
N-[4-(cyclopentylcarbamoyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 55992219
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-propylpyrrole-3-carboxamide
CID 35561848
N-(1-benzylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
CID 20544688
methyl 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 26299016
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 55595431
1-(2-fluorophenyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2,5-dimethylpyrrole-3-carboxamide
CID 55991329

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide (CID 35558175) is N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c(C)n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is NOPGCASTCSTZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-19-16-24(20(2)30(19)23-8-9-25-26(17-23)33-15-14-32-25)27(31)28-22-10-12-29(13-11-22)18-21-6-4-3-5-7-21/h3-9,16-17,22H,10-15,18H2,1-2H3,(H,28,31).
What are the key properties of N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide?
N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 35558175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).