1-[4-(2-methoxy-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one

C20H30N2O3 — CID 110805992

IUPAC1-[4-(2-methoxy-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(C(=O)c2cc(C(C)C)ccc2OC)CC1
InChIInChI=1S/C20H30N2O3/c1-5-7-19(23)21-10-6-11-22(13-12-21)20(24)17-14-16(15(2)3)8-9-18(17)25-4/h8-9,14-15H,5-7,10-13H2,1-4H3
InChIKeyPPRVTNNPLSCABD-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.29
Rot. Bonds5

About 1-[4-(2-methoxy-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one

1-[4-(2-methoxy-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 110805992) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[4-(2-methoxy-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(2-methoxy-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID110805992
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-[4-(2-methoxy-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCN(C(=O)c2cc(C(C)C)ccc2OC)CC1
InChIInChI=1S/C20H30N2O3/c1-5-7-19(23)21-10-6-11-22(13-12-21)20(24)17-14-16(15(2)3)8-9-18(17)25-4/h8-9,14-15H,5-7,10-13H2,1-4H3
InChIKeyPPRVTNNPLSCABD-UHFFFAOYSA-N
XLogP3.29
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one
CID 110799983
1-[4-(2-methoxy-5-propan-2-ylbenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110800214
1-[4-(2-methoxy-5-propan-2-ylbenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801424
[4-(2-methoxy-5-propan-2-ylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110803045
1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110806015
4-(2-methoxy-5-propan-2-ylbenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 110805042
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110805950
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 108546190
4-(2-methoxy-4-propan-2-ylbenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812594
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108546189
3-(2,5-dimethoxyphenyl)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]propan-1-one
CID 38031826
1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110806864

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxy-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 1-[4-(2-methoxy-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one (CID 110805992) is 1-[4-(2-methoxy-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(2-methoxy-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(2-methoxy-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one is CCCC(=O)N1CCCN(C(=O)c2cc(C(C)C)ccc2OC)CC1.
What is the InChIKey of 1-[4-(2-methoxy-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is PPRVTNNPLSCABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-5-7-19(23)21-10-6-11-22(13-12-21)20(24)17-14-16(15(2)3)8-9-18(17)25-4/h8-9,14-15H,5-7,10-13H2,1-4H3.
What are the key properties of 1-[4-(2-methoxy-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one?
1-[4-(2-methoxy-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 346.47 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxy-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 110805992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).