N-ethyl-N-methylethanamine;3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)chromen-2-one

C25H31N3O2 — CID 91272977

IUPACN-ethyl-N-methylethanamine;3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)chromen-2-one
SMILESCCN(C)CC.Cc1ccc2c(c1)nc(-c1cc3ccccc3oc1=O)n2C(C)C
InChIInChI=1S/C20H18N2O2.C5H13N/c1-12(2)22-17-9-8-13(3)10-16(17)21-19(22)15-11-14-6-4-5-7-18(14)24-20(15)23;1-4-6(3)5-2/h4-12H,1-3H3;4-5H2,1-3H3
InChIKeyZNBSXCRZNRJMPN-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.66
Rot. Bonds4

About N-ethyl-N-methylethanamine;3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)chromen-2-one

N-ethyl-N-methylethanamine;3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)chromen-2-one (PubChem CID 91272977) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-ethyl-N-methylethanamine;3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)chromen-2-one.

Molecular Properties

Compound NameN-ethyl-N-methylethanamine;3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)chromen-2-one
PubChem CID91272977
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC NameN-ethyl-N-methylethanamine;3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)chromen-2-one
SMILESCCN(C)CC.Cc1ccc2c(c1)nc(-c1cc3ccccc3oc1=O)n2C(C)C
InChIInChI=1S/C20H18N2O2.C5H13N/c1-12(2)22-17-9-8-13(3)10-16(17)21-19(22)15-11-14-6-4-5-7-18(14)24-20(15)23;1-4-6(3)5-2/h4-12H,1-3H3;4-5H2,1-3H3
InChIKeyZNBSXCRZNRJMPN-UHFFFAOYSA-N
XLogP5.66
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methylethanamine;3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)chromen-2-one?
The IUPAC name of N-ethyl-N-methylethanamine;3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)chromen-2-one (CID 91272977) is N-ethyl-N-methylethanamine;3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)chromen-2-one.
What is the SMILES notation for N-ethyl-N-methylethanamine;3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)chromen-2-one?
The canonical SMILES for N-ethyl-N-methylethanamine;3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)chromen-2-one is CCN(C)CC.Cc1ccc2c(c1)nc(-c1cc3ccccc3oc1=O)n2C(C)C.
What is the InChIKey of N-ethyl-N-methylethanamine;3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)chromen-2-one?
The InChIKey is ZNBSXCRZNRJMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2.C5H13N/c1-12(2)22-17-9-8-13(3)10-16(17)21-19(22)15-11-14-6-4-5-7-18(14)24-20(15)23;1-4-6(3)5-2/h4-12H,1-3H3;4-5H2,1-3H3.
What are the key properties of N-ethyl-N-methylethanamine;3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)chromen-2-one?
N-ethyl-N-methylethanamine;3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)chromen-2-one has a molecular weight of 405.54 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methylethanamine;3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)chromen-2-one is sourced from PubChem (CID 91272977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).