7,7-dimethyl-2-[2-(N-methylanilino)ethyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one

C18H24N4O — CID 50973954

IUPAC7,7-dimethyl-2-[2-(N-methylanilino)ethyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCN(CCc1nc2c([nH]1)CC(C)(C)CNC2=O)c1ccccc1
InChIInChI=1S/C18H24N4O/c1-18(2)11-14-16(17(23)19-12-18)21-15(20-14)9-10-22(3)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,23)(H,20,21)
InChIKeyCAGMVISPZGCUMX-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.40
Rot. Bonds4

About 7,7-dimethyl-2-[2-(N-methylanilino)ethyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one

7,7-dimethyl-2-[2-(N-methylanilino)ethyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (PubChem CID 50973954) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 7,7-dimethyl-2-[2-(N-methylanilino)ethyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name7,7-dimethyl-2-[2-(N-methylanilino)ethyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
PubChem CID50973954
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name7,7-dimethyl-2-[2-(N-methylanilino)ethyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
SMILESCN(CCc1nc2c([nH]1)CC(C)(C)CNC2=O)c1ccccc1
InChIInChI=1S/C18H24N4O/c1-18(2)11-14-16(17(23)19-12-18)21-15(20-14)9-10-22(3)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,23)(H,20,21)
InChIKeyCAGMVISPZGCUMX-UHFFFAOYSA-N
XLogP2.40
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-[2-(N-methylanilino)ethyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The IUPAC name of 7,7-dimethyl-2-[2-(N-methylanilino)ethyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one (CID 50973954) is 7,7-dimethyl-2-[2-(N-methylanilino)ethyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 7,7-dimethyl-2-[2-(N-methylanilino)ethyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The canonical SMILES for 7,7-dimethyl-2-[2-(N-methylanilino)ethyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is CN(CCc1nc2c([nH]1)CC(C)(C)CNC2=O)c1ccccc1.
What is the InChIKey of 7,7-dimethyl-2-[2-(N-methylanilino)ethyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
The InChIKey is CAGMVISPZGCUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-18(2)11-14-16(17(23)19-12-18)21-15(20-14)9-10-22(3)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,23)(H,20,21).
What are the key properties of 7,7-dimethyl-2-[2-(N-methylanilino)ethyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one?
7,7-dimethyl-2-[2-(N-methylanilino)ethyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one has a molecular weight of 312.42 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-[2-(N-methylanilino)ethyl]-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 50973954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).