N-[2-(1,3-benzodioxol-5-ylamino)-5-(methylamino)-4-pyridinyl]-N-cyclopentylformamide

C19H22N4O3 — CID 166983517

IUPACN-[2-(1,3-benzodioxol-5-ylamino)-5-(methylamino)-4-pyridinyl]-N-cyclopentylformamide
SMILESCNc1cnc(Nc2ccc3c(c2)OCO3)cc1N(C=O)C1CCCC1
InChIInChI=1S/C19H22N4O3/c1-20-15-10-21-19(9-16(15)23(11-24)14-4-2-3-5-14)22-13-6-7-17-18(8-13)26-12-25-17/h6-11,14,20H,2-5,12H2,1H3,(H,21,22)
InChIKeyIHOZDDCYUGNOHN-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.50
Rot. Bonds6

About N-[2-(1,3-benzodioxol-5-ylamino)-5-(methylamino)-4-pyridinyl]-N-cyclopentylformamide

N-[2-(1,3-benzodioxol-5-ylamino)-5-(methylamino)-4-pyridinyl]-N-cyclopentylformamide (PubChem CID 166983517) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylamino)-5-(methylamino)-4-pyridinyl]-N-cyclopentylformamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-ylamino)-5-(methylamino)-4-pyridinyl]-N-cyclopentylformamide
PubChem CID166983517
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC NameN-[2-(1,3-benzodioxol-5-ylamino)-5-(methylamino)-4-pyridinyl]-N-cyclopentylformamide
SMILESCNc1cnc(Nc2ccc3c(c2)OCO3)cc1N(C=O)C1CCCC1
InChIInChI=1S/C19H22N4O3/c1-20-15-10-21-19(9-16(15)23(11-24)14-4-2-3-5-14)22-13-6-7-17-18(8-13)26-12-25-17/h6-11,14,20H,2-5,12H2,1H3,(H,21,22)
InChIKeyIHOZDDCYUGNOHN-UHFFFAOYSA-N
XLogP3.50
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylamino)-5-(methylamino)-4-pyridinyl]-N-cyclopentylformamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-ylamino)-5-(methylamino)-4-pyridinyl]-N-cyclopentylformamide (CID 166983517) is N-[2-(1,3-benzodioxol-5-ylamino)-5-(methylamino)-4-pyridinyl]-N-cyclopentylformamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-ylamino)-5-(methylamino)-4-pyridinyl]-N-cyclopentylformamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-ylamino)-5-(methylamino)-4-pyridinyl]-N-cyclopentylformamide is CNc1cnc(Nc2ccc3c(c2)OCO3)cc1N(C=O)C1CCCC1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylamino)-5-(methylamino)-4-pyridinyl]-N-cyclopentylformamide?
The InChIKey is IHOZDDCYUGNOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-20-15-10-21-19(9-16(15)23(11-24)14-4-2-3-5-14)22-13-6-7-17-18(8-13)26-12-25-17/h6-11,14,20H,2-5,12H2,1H3,(H,21,22).
What are the key properties of N-[2-(1,3-benzodioxol-5-ylamino)-5-(methylamino)-4-pyridinyl]-N-cyclopentylformamide?
N-[2-(1,3-benzodioxol-5-ylamino)-5-(methylamino)-4-pyridinyl]-N-cyclopentylformamide has a molecular weight of 354.41 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-ylamino)-5-(methylamino)-4-pyridinyl]-N-cyclopentylformamide is sourced from PubChem (CID 166983517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).