1-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one

C22H32N4O2 — CID 137343735

IUPAC1-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCOCCn1cncc1CN1CCCN(C(=O)CCc2ccc(C)cc2)CC1
InChIInChI=1S/C22H32N4O2/c1-19-4-6-20(7-5-19)8-9-22(27)25-11-3-10-24(12-13-25)17-21-16-23-18-26(21)14-15-28-2/h4-7,16,18H,3,8-15,17H2,1-2H3
InChIKeyGOPRLGORPHWFJD-UHFFFAOYSA-N
MW384.52 g/mol
LogP2.51
Rot. Bonds8

About 1-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one

1-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one (PubChem CID 137343735) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
PubChem CID137343735
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name1-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCOCCn1cncc1CN1CCCN(C(=O)CCc2ccc(C)cc2)CC1
InChIInChI=1S/C22H32N4O2/c1-19-4-6-20(7-5-19)8-9-22(27)25-11-3-10-24(12-13-25)17-21-16-23-18-26(21)14-15-28-2/h4-7,16,18H,3,8-15,17H2,1-2H3
InChIKeyGOPRLGORPHWFJD-UHFFFAOYSA-N
XLogP2.51
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108547860
3-(4-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 25236883
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
3-(4-methylphenyl)-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 137342970
(3R,4S)-4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol
CID 91832209
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 108546073
3-(4-methylphenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798846
4-[[5-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350774
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70786553
3-(4-methoxyphenyl)-1-[4-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 71930855
ethyl 4-[3-(4-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 41455579

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one?
The IUPAC name of 1-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one (CID 137343735) is 1-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one?
The canonical SMILES for 1-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one is COCCn1cncc1CN1CCCN(C(=O)CCc2ccc(C)cc2)CC1.
What is the InChIKey of 1-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one?
The InChIKey is GOPRLGORPHWFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-19-4-6-20(7-5-19)8-9-22(27)25-11-3-10-24(12-13-25)17-21-16-23-18-26(21)14-15-28-2/h4-7,16,18H,3,8-15,17H2,1-2H3.
What are the key properties of 1-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one?
1-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one has a molecular weight of 384.52 g/mol, XLogP of 2.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 137343735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).