N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]quinoline-8-carboxamide

C23H20N4O3 — CID 42784645

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]quinoline-8-carboxamide
SMILESCn1ccnc1CN(Cc1ccc2c(c1)OCO2)C(=O)c1cccc2cccnc12
InChIInChI=1S/C23H20N4O3/c1-26-11-10-24-21(26)14-27(13-16-7-8-19-20(12-16)30-15-29-19)23(28)18-6-2-4-17-5-3-9-25-22(17)18/h2-12H,13-15H2,1H3
InChIKeyDTOROTNHPORLCP-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.54
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]quinoline-8-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]quinoline-8-carboxamide (PubChem CID 42784645) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]quinoline-8-carboxamide
PubChem CID42784645
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]quinoline-8-carboxamide
SMILESCn1ccnc1CN(Cc1ccc2c(c1)OCO2)C(=O)c1cccc2cccnc12
InChIInChI=1S/C23H20N4O3/c1-26-11-10-24-21(26)14-27(13-16-7-8-19-20(12-16)30-15-29-19)23(28)18-6-2-4-17-5-3-9-25-22(17)18/h2-12H,13-15H2,1H3
InChIKeyDTOROTNHPORLCP-UHFFFAOYSA-N
XLogP3.54
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-[(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 42782261
N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-N-ethylpyridine-3-carboxamide
CID 17447267
N-(1,3-benzodioxol-5-ylmethyl)-2-quinolin-8-ylacetamide
CID 51306954
N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide
CID 42776726
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(quinolin-8-ylmethyl)urea
CID 86864145
N-[(1-methylimidazol-2-yl)methyl]-2-phenyl-N-(pyridin-3-ylmethyl)benzamide
CID 42784648
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-pyrimidin-2-ylsulfanylacetamide
CID 9202279
5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-(quinolin-8-ylmethyl)imidazolidine-2,4-dione
CID 51294095
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 55533166
N-[(1-methylimidazol-2-yl)methyl]-N-(2-methylpropyl)quinoline-6-carboxamide
CID 42793535
N-(1,3-benzodioxol-5-ylmethyl)-6-(quinolin-8-ylamino)pyridazine-3-carboxamide
CID 109120487
N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
CID 6487075

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]quinoline-8-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]quinoline-8-carboxamide (CID 42784645) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]quinoline-8-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]quinoline-8-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]quinoline-8-carboxamide is Cn1ccnc1CN(Cc1ccc2c(c1)OCO2)C(=O)c1cccc2cccnc12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]quinoline-8-carboxamide?
The InChIKey is DTOROTNHPORLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-26-11-10-24-21(26)14-27(13-16-7-8-19-20(12-16)30-15-29-19)23(28)18-6-2-4-17-5-3-9-25-22(17)18/h2-12H,13-15H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]quinoline-8-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]quinoline-8-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]quinoline-8-carboxamide is sourced from PubChem (CID 42784645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).