3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-1-ylbutan-1-one

C19H33N5O — CID 56802160

IUPAC3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-1-ylbutan-1-one
SMILESCC(C)C(C(=O)N1CCCN(Cc2nccn2C)CC1)N1CCCC1
InChIInChI=1S/C19H33N5O/c1-16(2)18(23-9-4-5-10-23)19(25)24-11-6-8-22(13-14-24)15-17-20-7-12-21(17)3/h7,12,16,18H,4-6,8-11,13-15H2,1-3H3
InChIKeyMHBHCGJHFXPGDW-UHFFFAOYSA-N
MW347.51 g/mol
LogP1.57
Rot. Bonds5

About 3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-1-ylbutan-1-one

3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-1-ylbutan-1-one (PubChem CID 56802160) has the molecular formula C19H33N5O and a molecular weight of 347.51 g/mol. Its IUPAC name is 3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-1-ylbutan-1-one
PubChem CID56802160
Molecular FormulaC19H33N5O
Molecular Weight347.51 g/mol
Exact Mass347.27
IUPAC Name3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-1-ylbutan-1-one
SMILESCC(C)C(C(=O)N1CCCN(Cc2nccn2C)CC1)N1CCCC1
InChIInChI=1S/C19H33N5O/c1-16(2)18(23-9-4-5-10-23)19(25)24-11-6-8-22(13-14-24)15-17-20-7-12-21(17)3/h7,12,16,18H,4-6,8-11,13-15H2,1-3H3
InChIKeyMHBHCGJHFXPGDW-UHFFFAOYSA-N
XLogP1.57
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-1-ylbutan-1-one (CID 56802160) is 3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-1-ylbutan-1-one is CC(C)C(C(=O)N1CCCN(Cc2nccn2C)CC1)N1CCCC1.
What is the InChIKey of 3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-1-ylbutan-1-one?
The InChIKey is MHBHCGJHFXPGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O/c1-16(2)18(23-9-4-5-10-23)19(25)24-11-6-8-22(13-14-24)15-17-20-7-12-21(17)3/h7,12,16,18H,4-6,8-11,13-15H2,1-3H3.
What are the key properties of 3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-1-ylbutan-1-one?
3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-1-ylbutan-1-one has a molecular weight of 347.51 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 56802160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).