1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one

C24H30N2O4 — CID 108543805

IUPAC1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)CCc3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C24H30N2O4/c1-18-5-7-19(8-6-18)9-12-23(27)25-13-4-14-26(16-15-25)24(28)20-10-11-21(29-2)22(17-20)30-3/h5-8,10-11,17H,4,9,12-16H2,1-3H3
InChIKeyKRQIGDNGWBCANB-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.32
Rot. Bonds6

About 1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one

1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one (PubChem CID 108543805) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
PubChem CID108543805
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)CCc3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C24H30N2O4/c1-18-5-7-19(8-6-18)9-12-23(27)25-13-4-14-26(16-15-25)24(28)20-10-11-21(29-2)22(17-20)30-3/h5-8,10-11,17H,4,9,12-16H2,1-3H3
InChIKeyKRQIGDNGWBCANB-UHFFFAOYSA-N
XLogP3.32
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108543806
3-(3,4-dimethoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 38462463
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108544807
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108546189
1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 60619014
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 39571083
3-(4-methylphenyl)-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544301
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone
CID 108935035
N-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-3-(4-methylphenyl)propanamide
CID 108556342
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 108934973
[3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926846

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one?
The IUPAC name of 1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one (CID 108543805) is 1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one?
The canonical SMILES for 1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one is COc1ccc(C(=O)N2CCCN(C(=O)CCc3ccc(C)cc3)CC2)cc1OC.
What is the InChIKey of 1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one?
The InChIKey is KRQIGDNGWBCANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-18-5-7-19(8-6-18)9-12-23(27)25-13-4-14-26(16-15-25)24(28)20-10-11-21(29-2)22(17-20)30-3/h5-8,10-11,17H,4,9,12-16H2,1-3H3.
What are the key properties of 1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one?
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one has a molecular weight of 410.51 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 108543805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).