N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-6-chloropyridine-3-carboxamide

C19H19ClN2O4 — CID 60586843

IUPACN-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-6-chloropyridine-3-carboxamide
SMILESO=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)c1ccc(Cl)nc1
InChIInChI=1S/C19H19ClN2O4/c20-17-4-1-13(10-21-17)18(23)22-11-19(5-7-24-8-6-19)14-2-3-15-16(9-14)26-12-25-15/h1-4,9-10H,5-8,11-12H2,(H,22,23)
InChIKeyXYKKRZUYHAKSKC-UHFFFAOYSA-N
MW374.82 g/mol
LogP2.94
Rot. Bonds4

About N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-6-chloropyridine-3-carboxamide

N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-6-chloropyridine-3-carboxamide (PubChem CID 60586843) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-6-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-6-chloropyridine-3-carboxamide
PubChem CID60586843
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC NameN-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-6-chloropyridine-3-carboxamide
SMILESO=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)c1ccc(Cl)nc1
InChIInChI=1S/C19H19ClN2O4/c20-17-4-1-13(10-21-17)18(23)22-11-19(5-7-24-8-6-19)14-2-3-15-16(9-14)26-12-25-15/h1-4,9-10H,5-8,11-12H2,(H,22,23)
InChIKeyXYKKRZUYHAKSKC-UHFFFAOYSA-N
XLogP2.94
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-dimethylbenzamide
CID 47873937
4-(aminomethyl)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide;hydrochloride
CID 119303800
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 60586891
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,4-dichloro-1,2-thiazole-5-carboxamide
CID 154859829
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 112503037
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-ethylbutanamide
CID 47873986
2-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide
CID 119944971
3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide
CID 119303789
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]quinoline-2-carboxamide
CID 47873825
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methyl]pyridine-3-carboxamide
CID 113090819
1-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119303810
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide
CID 47873460

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-6-chloropyridine-3-carboxamide?
The IUPAC name of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-6-chloropyridine-3-carboxamide (CID 60586843) is N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-6-chloropyridine-3-carboxamide.
What is the SMILES notation for N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-6-chloropyridine-3-carboxamide?
The canonical SMILES for N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-6-chloropyridine-3-carboxamide is O=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)c1ccc(Cl)nc1.
What is the InChIKey of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-6-chloropyridine-3-carboxamide?
The InChIKey is XYKKRZUYHAKSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c20-17-4-1-13(10-21-17)18(23)22-11-19(5-7-24-8-6-19)14-2-3-15-16(9-14)26-12-25-15/h1-4,9-10H,5-8,11-12H2,(H,22,23).
What are the key properties of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-6-chloropyridine-3-carboxamide?
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-6-chloropyridine-3-carboxamide has a molecular weight of 374.82 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-6-chloropyridine-3-carboxamide is sourced from PubChem (CID 60586843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).