N-[(5-methylfuran-2-yl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide

C19H21N3O2 — CID 22579577

IUPACN-[(5-methylfuran-2-yl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)nc2n3CCCCC2)o1
InChIInChI=1S/C19H21N3O2/c1-13-6-8-15(24-13)12-20-19(23)14-7-9-17-16(11-14)21-18-5-3-2-4-10-22(17)18/h6-9,11H,2-5,10,12H2,1H3,(H,20,23)
InChIKeyVPYSXDQYCNFXAZ-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.59
Rot. Bonds3

About N-[(5-methylfuran-2-yl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide

N-[(5-methylfuran-2-yl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 22579577) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide
PubChem CID22579577
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)nc2n3CCCCC2)o1
InChIInChI=1S/C19H21N3O2/c1-13-6-8-15(24-13)12-20-19(23)14-7-9-17-16(11-14)21-18-5-3-2-4-10-22(17)18/h6-9,11H,2-5,10,12H2,1H3,(H,20,23)
InChIKeyVPYSXDQYCNFXAZ-UHFFFAOYSA-N
XLogP3.59
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide (CID 22579577) is N-[(5-methylfuran-2-yl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide is Cc1ccc(CNC(=O)c2ccc3c(c2)nc2n3CCCCC2)o1.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is VPYSXDQYCNFXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-13-6-8-15(24-13)12-20-19(23)14-7-9-17-16(11-14)21-18-5-3-2-4-10-22(17)18/h6-9,11H,2-5,10,12H2,1H3,(H,20,23).
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide?
N-[(5-methylfuran-2-yl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 323.40 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylfuran-2-yl)methyl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 22579577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).