1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one

C28H32N2O3 — CID 108546808

IUPAC1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)N1CCCN(C(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C28H32N2O3/c1-20(2)22-12-14-24(15-13-22)33-21(3)27(31)29-16-7-17-30(19-18-29)28(32)26-11-6-9-23-8-4-5-10-25(23)26/h4-6,8-15,20-21H,7,16-19H2,1-3H3
InChIKeyODKWYNMYTJWDNN-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.11
Rot. Bonds5

About 1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one

1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one (PubChem CID 108546808) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
PubChem CID108546808
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)N1CCCN(C(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C28H32N2O3/c1-20(2)22-12-14-24(15-13-22)33-21(3)27(31)29-16-7-17-30(19-18-29)28(32)26-11-6-9-23-8-4-5-10-25(23)26/h4-6,8-15,20-21H,7,16-19H2,1-3H3
InChIKeyODKWYNMYTJWDNN-UHFFFAOYSA-N
XLogP5.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one with MolForge

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Related Compounds

1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108534785
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 108569250
2-methyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 108546843
(2R)-2-(4-propan-2-ylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 95358331
2-(4-propan-2-ylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108546838
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108544785
1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108568972
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 46584805
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108544727
1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108546840
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108544168
2-ethyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]butan-1-one
CID 108536039

Frequently Asked Questions

What is the IUPAC name of 1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one?
The IUPAC name of 1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one (CID 108546808) is 1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one is CC(Oc1ccc(C(C)C)cc1)C(=O)N1CCCN(C(=O)c2cccc3ccccc23)CC1.
What is the InChIKey of 1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one?
The InChIKey is ODKWYNMYTJWDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-20(2)22-12-14-24(15-13-22)33-21(3)27(31)29-16-7-17-30(19-18-29)28(32)26-11-6-9-23-8-4-5-10-25(23)26/h4-6,8-15,20-21H,7,16-19H2,1-3H3.
What are the key properties of 1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one?
1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one has a molecular weight of 444.58 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one is sourced from PubChem (CID 108546808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).