2-(diethylamino)-1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone

C25H33N3O3 — CID 56552747

IUPAC2-(diethylamino)-1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
SMILESCCN(CC)C(C(=O)N1CCCN(C(=O)c2ccccc2OC)CC1)c1ccccc1
InChIInChI=1S/C25H33N3O3/c1-4-26(5-2)23(20-12-7-6-8-13-20)25(30)28-17-11-16-27(18-19-28)24(29)21-14-9-10-15-22(21)31-3/h6-10,12-15,23H,4-5,11,16-19H2,1-3H3
InChIKeyVYLZQVONJPYPIT-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.45
Rot. Bonds7

About 2-(diethylamino)-1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone

2-(diethylamino)-1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone (PubChem CID 56552747) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-(diethylamino)-1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-(diethylamino)-1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
PubChem CID56552747
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name2-(diethylamino)-1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
SMILESCCN(CC)C(C(=O)N1CCCN(C(=O)c2ccccc2OC)CC1)c1ccccc1
InChIInChI=1S/C25H33N3O3/c1-4-26(5-2)23(20-12-7-6-8-13-20)25(30)28-17-11-16-27(18-19-28)24(29)21-14-9-10-15-22(21)31-3/h6-10,12-15,23H,4-5,11,16-19H2,1-3H3
InChIKeyVYLZQVONJPYPIT-UHFFFAOYSA-N
XLogP3.45
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(diethylamino)-1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone with MolForge

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Related Compounds

2,2-dichloro-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 108567688
2-(diethylamino)-1-[4-(2-methylpropyl)piperazin-1-yl]-2-phenylethanone
CID 56550201
1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 108544081
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 63308302
[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110798465
[6-(diethylamino)-3-pyridinyl]-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 48680586
1-[4-[2-(diethylamino)-2-phenylacetyl]piperazin-1-yl]-4-methylpentan-1-one
CID 56552712
1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(diethylamino)-2-phenylethanone
CID 56540097
3-(4-fluorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 48855688
[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108544120
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 95751553
2-(diethylamino)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-phenylethanone
CID 56540565

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone?
The IUPAC name of 2-(diethylamino)-1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone (CID 56552747) is 2-(diethylamino)-1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone.
What is the SMILES notation for 2-(diethylamino)-1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone?
The canonical SMILES for 2-(diethylamino)-1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone is CCN(CC)C(C(=O)N1CCCN(C(=O)c2ccccc2OC)CC1)c1ccccc1.
What is the InChIKey of 2-(diethylamino)-1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone?
The InChIKey is VYLZQVONJPYPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-4-26(5-2)23(20-12-7-6-8-13-20)25(30)28-17-11-16-27(18-19-28)24(29)21-14-9-10-15-22(21)31-3/h6-10,12-15,23H,4-5,11,16-19H2,1-3H3.
What are the key properties of 2-(diethylamino)-1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone?
2-(diethylamino)-1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone has a molecular weight of 423.56 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone is sourced from PubChem (CID 56552747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).