4-chloro-N-[4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-oxobutyl]benzamide

C23H28ClN3O3 — CID 55917634

IUPAC4-chloro-N-[4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-oxobutyl]benzamide
SMILESCOc1ccc(N2CCCN(C(=O)CCCNC(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C23H28ClN3O3/c1-30-21-11-9-20(10-12-21)26-14-3-15-27(17-16-26)22(28)4-2-13-25-23(29)18-5-7-19(24)8-6-18/h5-12H,2-4,13-17H2,1H3,(H,25,29)
InChIKeyWFOQZLBOYFTISS-UHFFFAOYSA-N
MW429.95 g/mol
LogP3.60
Rot. Bonds7

About 4-chloro-N-[4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-oxobutyl]benzamide

4-chloro-N-[4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-oxobutyl]benzamide (PubChem CID 55917634) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is 4-chloro-N-[4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-oxobutyl]benzamide
PubChem CID55917634
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name4-chloro-N-[4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-oxobutyl]benzamide
SMILESCOc1ccc(N2CCCN(C(=O)CCCNC(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C23H28ClN3O3/c1-30-21-11-9-20(10-12-21)26-14-3-15-27(17-16-26)22(28)4-2-13-25-23(29)18-5-7-19(24)8-6-18/h5-12H,2-4,13-17H2,1H3,(H,25,29)
InChIKeyWFOQZLBOYFTISS-UHFFFAOYSA-N
XLogP3.60
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55918148
N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]thiophene-2-carboxamide
CID 51180374
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
3-chloro-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]benzamide
CID 24737765
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3-methoxybenzamide
CID 10000302
4-chloro-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17335383
4-chloro-N-[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutyl]benzamide
CID 17432466
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
N-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 108989697
2-(2,6-dichlorophenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55917762
4-chloro-N-[3-oxo-3-[(3-oxo-3-piperidin-1-ylpropyl)amino]propyl]benzamide
CID 55802990
5-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297855

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-oxobutyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-oxobutyl]benzamide (CID 55917634) is 4-chloro-N-[4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-oxobutyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-oxobutyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-oxobutyl]benzamide is COc1ccc(N2CCCN(C(=O)CCCNC(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-chloro-N-[4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-oxobutyl]benzamide?
The InChIKey is WFOQZLBOYFTISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-30-21-11-9-20(10-12-21)26-14-3-15-27(17-16-26)22(28)4-2-13-25-23(29)18-5-7-19(24)8-6-18/h5-12H,2-4,13-17H2,1H3,(H,25,29).
What are the key properties of 4-chloro-N-[4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-oxobutyl]benzamide?
4-chloro-N-[4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-oxobutyl]benzamide has a molecular weight of 429.95 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-oxobutyl]benzamide is sourced from PubChem (CID 55917634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).