4-chloro-N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide

C24H30ClN3O3 — CID 55918148

IUPAC4-chloro-N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(N2CCCN(C(=O)C(NC(=O)c3ccc(Cl)cc3)C(C)C)CC2)cc1
InChIInChI=1S/C24H30ClN3O3/c1-17(2)22(26-23(29)18-5-7-19(25)8-6-18)24(30)28-14-4-13-27(15-16-28)20-9-11-21(31-3)12-10-20/h5-12,17,22H,4,13-16H2,1-3H3,(H,26,29)
InChIKeyCBCUXRZSWRPZEF-UHFFFAOYSA-N
MW443.98 g/mol
LogP3.84
Rot. Bonds6

About 4-chloro-N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide

4-chloro-N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 55918148) has the molecular formula C24H30ClN3O3 and a molecular weight of 443.98 g/mol. Its IUPAC name is 4-chloro-N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID55918148
Molecular FormulaC24H30ClN3O3
Molecular Weight443.98 g/mol
Exact Mass443.20
IUPAC Name4-chloro-N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(N2CCCN(C(=O)C(NC(=O)c3ccc(Cl)cc3)C(C)C)CC2)cc1
InChIInChI=1S/C24H30ClN3O3/c1-17(2)22(26-23(29)18-5-7-19(25)8-6-18)24(30)28-14-4-13-27(15-16-28)20-9-11-21(31-3)12-10-20/h5-12,17,22H,4,13-16H2,1-3H3,(H,26,29)
InChIKeyCBCUXRZSWRPZEF-UHFFFAOYSA-N
XLogP3.84
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55944109
4-chloro-N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112763187
4-methoxy-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzamide
CID 7997539
N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 4787046
N-[(2S)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 7765651
N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 87029912
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-propan-2-ylbenzamide
CID 109043150
2-chloro-N-[1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55969914
4-chloro-N-[4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-oxobutyl]benzamide
CID 55917634
2-chloro-N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 87029935
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride
CID 119416007
ethyl 4-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate
CID 40742327

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 55918148) is 4-chloro-N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide is COc1ccc(N2CCCN(C(=O)C(NC(=O)c3ccc(Cl)cc3)C(C)C)CC2)cc1.
What is the InChIKey of 4-chloro-N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is CBCUXRZSWRPZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3/c1-17(2)22(26-23(29)18-5-7-19(25)8-6-18)24(30)28-14-4-13-27(15-16-28)20-9-11-21(31-3)12-10-20/h5-12,17,22H,4,13-16H2,1-3H3,(H,26,29).
What are the key properties of 4-chloro-N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide?
4-chloro-N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 443.98 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55918148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).