N-[2-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide

C23H27N3O5 — CID 108544969

IUPACN-[2-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)N2CCCN(C(=O)CNC(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C23H27N3O5/c1-30-19-13-18(14-20(15-19)31-2)23(29)26-10-6-9-25(11-12-26)21(27)16-24-22(28)17-7-4-3-5-8-17/h3-5,7-8,13-15H,6,9-12,16H2,1-2H3,(H,24,28)
InChIKeySKPCLMLEKRUNMA-UHFFFAOYSA-N
MW425.49 g/mol
LogP1.81
Rot. Bonds6

About N-[2-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide

N-[2-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (PubChem CID 108544969) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[2-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-[2-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
PubChem CID108544969
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC NameN-[2-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)N2CCCN(C(=O)CNC(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C23H27N3O5/c1-30-19-13-18(14-20(15-19)31-2)23(29)26-10-6-9-25(11-12-26)21(27)16-24-22(28)17-7-4-3-5-8-17/h3-5,7-8,13-15H,6,9-12,16H2,1-2H3,(H,24,28)
InChIKeySKPCLMLEKRUNMA-UHFFFAOYSA-N
XLogP1.81
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(azepan-1-yl)-2-oxoethyl]-3,5-dimethoxybenzamide
CID 26500774
N-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 2560876
N-[2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 108543980
2-anilino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]ethanone;hydrochloride
CID 119710193
N-[2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 38480247
N-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 108533941
N-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dimethoxybenzamide
CID 9082532
3,5-dimethoxy-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 18111092
3,5-dimethoxy-N-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]benzamide
CID 2999114
N-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-4-phenylbenzamide
CID 25166103
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 86884558
N-[2-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 108545003

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of N-[2-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide (CID 108544969) is N-[2-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-[2-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for N-[2-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is COc1cc(OC)cc(C(=O)N2CCCN(C(=O)CNC(=O)c3ccccc3)CC2)c1.
What is the InChIKey of N-[2-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
The InChIKey is SKPCLMLEKRUNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-30-19-13-18(14-20(15-19)31-2)23(29)26-10-6-9-25(11-12-26)21(27)16-24-22(28)17-7-4-3-5-8-17/h3-5,7-8,13-15H,6,9-12,16H2,1-2H3,(H,24,28).
What are the key properties of N-[2-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide?
N-[2-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide has a molecular weight of 425.49 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 108544969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).