N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]benzamide

C25H24N4O4 — CID 46326484

IUPACN-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]benzamide
SMILESO=C(Nc1ccc2c(c1)OCO2)Nc1cc(NC(=O)c2ccccc2)ccc1N1CCCC1
InChIInChI=1S/C25H24N4O4/c30-24(17-6-2-1-3-7-17)26-18-8-10-21(29-12-4-5-13-29)20(14-18)28-25(31)27-19-9-11-22-23(15-19)33-16-32-22/h1-3,6-11,14-15H,4-5,12-13,16H2,(H,26,30)(H2,27,28,31)
InChIKeyQHWUOIZVFCVRIZ-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.91
Rot. Bonds5

About N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]benzamide

N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]benzamide (PubChem CID 46326484) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]benzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]benzamide
PubChem CID46326484
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC NameN-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]benzamide
SMILESO=C(Nc1ccc2c(c1)OCO2)Nc1cc(NC(=O)c2ccccc2)ccc1N1CCCC1
InChIInChI=1S/C25H24N4O4/c30-24(17-6-2-1-3-7-17)26-18-8-10-21(29-12-4-5-13-29)20(14-18)28-25(31)27-19-9-11-22-23(15-19)33-16-32-22/h1-3,6-11,14-15H,4-5,12-13,16H2,(H,26,30)(H2,27,28,31)
InChIKeyQHWUOIZVFCVRIZ-UHFFFAOYSA-N
XLogP4.91
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326380
N-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326445
N-[3-[(5-chloro-2-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326455
N-(1,3-benzodioxol-5-ylcarbamoyl)benzamide
CID 35142870
N-[3-[(3-fluorophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326390
N-[3-[(2-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
CID 46326414
N-[3-[(3,5-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide
CID 46326500
N-[3-[(3-fluorophenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide
CID 46326527
N-[3-[(3-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326353
N-[3-(benzylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
CID 46326423
methyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
CID 46326400
3-(azepan-1-ylsulfinyl)-N-(1,3-benzodioxol-5-yl)benzamide
CID 71028777

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]benzamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]benzamide (CID 46326484) is N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]benzamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]benzamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]benzamide is O=C(Nc1ccc2c(c1)OCO2)Nc1cc(NC(=O)c2ccccc2)ccc1N1CCCC1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]benzamide?
The InChIKey is QHWUOIZVFCVRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c30-24(17-6-2-1-3-7-17)26-18-8-10-21(29-12-4-5-13-29)20(14-18)28-25(31)27-19-9-11-22-23(15-19)33-16-32-22/h1-3,6-11,14-15H,4-5,12-13,16H2,(H,26,30)(H2,27,28,31).
What are the key properties of N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]benzamide?
N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]benzamide has a molecular weight of 444.49 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]benzamide is sourced from PubChem (CID 46326484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).