1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one

C25H33N3O3 — CID 108547102

IUPAC1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
SMILESCc1ccccc1OCCCC(=O)N1CCCN(C(=O)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C25H33N3O3/c1-20-8-4-5-9-23(20)31-19-6-10-24(29)27-15-7-16-28(18-17-27)25(30)21-11-13-22(14-12-21)26(2)3/h4-5,8-9,11-14H,6-7,10,15-19H2,1-3H3
InChIKeyTYQJVVLECXPCSA-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.59
Rot. Bonds7

About 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one

1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one (PubChem CID 108547102) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
PubChem CID108547102
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
SMILESCc1ccccc1OCCCC(=O)N1CCCN(C(=O)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C25H33N3O3/c1-20-8-4-5-9-23(20)31-19-6-10-24(29)27-15-7-16-28(18-17-27)25(30)21-11-13-22(14-12-21)26(2)3/h4-5,8-9,11-14H,6-7,10,15-19H2,1-3H3
InChIKeyTYQJVVLECXPCSA-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108544019
4-[4-[3-(2-methylphenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid
CID 4739974
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 55563796
4-(2-methylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]butan-1-one
CID 108569182
4-(2-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547065
4-(2-chlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547054
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108547093
ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569168
4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403750
2-(2-methylphenoxy)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798910
1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one
CID 60599847
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 39572448

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one?
The IUPAC name of 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one (CID 108547102) is 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one?
The canonical SMILES for 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one is Cc1ccccc1OCCCC(=O)N1CCCN(C(=O)c2ccc(N(C)C)cc2)CC1.
What is the InChIKey of 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one?
The InChIKey is TYQJVVLECXPCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-20-8-4-5-9-23(20)31-19-6-10-24(29)27-15-7-16-28(18-17-27)25(30)21-11-13-22(14-12-21)26(2)3/h4-5,8-9,11-14H,6-7,10,15-19H2,1-3H3.
What are the key properties of 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one?
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one has a molecular weight of 423.56 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one is sourced from PubChem (CID 108547102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).