2-(cyclopropylmethoxy)-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one

C17H28N4O2 — CID 56802159

IUPAC2-(cyclopropylmethoxy)-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCC(OCC1CC1)C(=O)N1CCCN(Cc2nccn2C)CC1
InChIInChI=1S/C17H28N4O2/c1-14(23-13-15-4-5-15)17(22)21-8-3-7-20(10-11-21)12-16-18-6-9-19(16)2/h6,9,14-15H,3-5,7-8,10-13H2,1-2H3
InChIKeyFKJIONDAHFUPGZ-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.27
Rot. Bonds6

About 2-(cyclopropylmethoxy)-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one

2-(cyclopropylmethoxy)-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 56802159) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-(cyclopropylmethoxy)-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(cyclopropylmethoxy)-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID56802159
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name2-(cyclopropylmethoxy)-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCC(OCC1CC1)C(=O)N1CCCN(Cc2nccn2C)CC1
InChIInChI=1S/C17H28N4O2/c1-14(23-13-15-4-5-15)17(22)21-8-3-7-20(10-11-21)12-16-18-6-9-19(16)2/h6,9,14-15H,3-5,7-8,10-13H2,1-2H3
InChIKeyFKJIONDAHFUPGZ-UHFFFAOYSA-N
XLogP1.27
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxy)-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-(cyclopropylmethoxy)-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one (CID 56802159) is 2-(cyclopropylmethoxy)-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-(cyclopropylmethoxy)-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-(cyclopropylmethoxy)-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one is CC(OCC1CC1)C(=O)N1CCCN(Cc2nccn2C)CC1.
What is the InChIKey of 2-(cyclopropylmethoxy)-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is FKJIONDAHFUPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-14(23-13-15-4-5-15)17(22)21-8-3-7-20(10-11-21)12-16-18-6-9-19(16)2/h6,9,14-15H,3-5,7-8,10-13H2,1-2H3.
What are the key properties of 2-(cyclopropylmethoxy)-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
2-(cyclopropylmethoxy)-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 320.44 g/mol, XLogP of 1.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethoxy)-1-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 56802159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).