4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one

C24H28N4O2 — CID 71571293

IUPAC4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one
SMILESCC(C)CCn1c(CN2C(=O)C3(CC3)Oc3ccccc32)nc2cc(CN)ccc21
InChIInChI=1S/C24H28N4O2/c1-16(2)9-12-27-19-8-7-17(14-25)13-18(19)26-22(27)15-28-20-5-3-4-6-21(20)30-24(10-11-24)23(28)29/h3-8,13,16H,9-12,14-15,25H2,1-2H3
InChIKeyNBSCCHLXGGFRTM-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.00
Rot. Bonds6

About 4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one

4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one (PubChem CID 71571293) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one
PubChem CID71571293
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one
SMILESCC(C)CCn1c(CN2C(=O)C3(CC3)Oc3ccccc32)nc2cc(CN)ccc21
InChIInChI=1S/C24H28N4O2/c1-16(2)9-12-27-19-8-7-17(14-25)13-18(19)26-22(27)15-28-20-5-3-4-6-21(20)30-24(10-11-24)23(28)29/h3-8,13,16H,9-12,14-15,25H2,1-2H3
InChIKeyNBSCCHLXGGFRTM-UHFFFAOYSA-N
XLogP4.00
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one?
The IUPAC name of 4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one (CID 71571293) is 4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one.
What is the SMILES notation for 4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one?
The canonical SMILES for 4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one is CC(C)CCn1c(CN2C(=O)C3(CC3)Oc3ccccc32)nc2cc(CN)ccc21.
What is the InChIKey of 4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one?
The InChIKey is NBSCCHLXGGFRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-16(2)9-12-27-19-8-7-17(14-25)13-18(19)26-22(27)15-28-20-5-3-4-6-21(20)30-24(10-11-24)23(28)29/h3-8,13,16H,9-12,14-15,25H2,1-2H3.
What are the key properties of 4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one?
4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one has a molecular weight of 404.51 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(aminomethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-3-one is sourced from PubChem (CID 71571293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).