2-[(2S)-1-[ethyl(methyl)amino]propan-2-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

C13H22N4O — CID 97285446

IUPAC2-[(2S)-1-[ethyl(methyl)amino]propan-2-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCCN(C)C[C@H](C)c1nc2c([nH]1)CCCNC2=O
InChIInChI=1S/C13H22N4O/c1-4-17(3)8-9(2)12-15-10-6-5-7-14-13(18)11(10)16-12/h9H,4-8H2,1-3H3,(H,14,18)(H,15,16)/t9-/m0/s1
InChIKeySUYJWSIJKOTNEF-VIFPVBQESA-N
MW250.35 g/mol
LogP1.14
Rot. Bonds4

About 2-[(2S)-1-[ethyl(methyl)amino]propan-2-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

2-[(2S)-1-[ethyl(methyl)amino]propan-2-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 97285446) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 2-[(2S)-1-[ethyl(methyl)amino]propan-2-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-[ethyl(methyl)amino]propan-2-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID97285446
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name2-[(2S)-1-[ethyl(methyl)amino]propan-2-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCCN(C)C[C@H](C)c1nc2c([nH]1)CCCNC2=O
InChIInChI=1S/C13H22N4O/c1-4-17(3)8-9(2)12-15-10-6-5-7-14-13(18)11(10)16-12/h9H,4-8H2,1-3H3,(H,14,18)(H,15,16)/t9-/m0/s1
InChIKeySUYJWSIJKOTNEF-VIFPVBQESA-N
XLogP1.14
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[ethyl(methyl)amino]propan-2-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-[(2S)-1-[ethyl(methyl)amino]propan-2-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 97285446) is 2-[(2S)-1-[ethyl(methyl)amino]propan-2-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-[(2S)-1-[ethyl(methyl)amino]propan-2-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-[(2S)-1-[ethyl(methyl)amino]propan-2-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is CCN(C)C[C@H](C)c1nc2c([nH]1)CCCNC2=O.
What is the InChIKey of 2-[(2S)-1-[ethyl(methyl)amino]propan-2-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is SUYJWSIJKOTNEF-VIFPVBQESA-N. The full InChI is InChI=1S/C13H22N4O/c1-4-17(3)8-9(2)12-15-10-6-5-7-14-13(18)11(10)16-12/h9H,4-8H2,1-3H3,(H,14,18)(H,15,16)/t9-/m0/s1.
What are the key properties of 2-[(2S)-1-[ethyl(methyl)amino]propan-2-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
2-[(2S)-1-[ethyl(methyl)amino]propan-2-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 250.35 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[ethyl(methyl)amino]propan-2-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 97285446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).