N-[2-(1,4-diazepane-1-carbonyl)-4,5-dimethoxyphenyl]benzamide

C21H25N3O4 — CID 119417744

IUPACN-[2-(1,4-diazepane-1-carbonyl)-4,5-dimethoxyphenyl]benzamide
SMILESCOc1cc(NC(=O)c2ccccc2)c(C(=O)N2CCCNCC2)cc1OC
InChIInChI=1S/C21H25N3O4/c1-27-18-13-16(21(26)24-11-6-9-22-10-12-24)17(14-19(18)28-2)23-20(25)15-7-4-3-5-8-15/h3-5,7-8,13-14,22H,6,9-12H2,1-2H3,(H,23,25)
InChIKeyFNWMBTHGDHJDTF-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.39
Rot. Bonds5

About N-[2-(1,4-diazepane-1-carbonyl)-4,5-dimethoxyphenyl]benzamide

N-[2-(1,4-diazepane-1-carbonyl)-4,5-dimethoxyphenyl]benzamide (PubChem CID 119417744) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[2-(1,4-diazepane-1-carbonyl)-4,5-dimethoxyphenyl]benzamide.

Molecular Properties

Compound NameN-[2-(1,4-diazepane-1-carbonyl)-4,5-dimethoxyphenyl]benzamide
PubChem CID119417744
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-[2-(1,4-diazepane-1-carbonyl)-4,5-dimethoxyphenyl]benzamide
SMILESCOc1cc(NC(=O)c2ccccc2)c(C(=O)N2CCCNCC2)cc1OC
InChIInChI=1S/C21H25N3O4/c1-27-18-13-16(21(26)24-11-6-9-22-10-12-24)17(14-19(18)28-2)23-20(25)15-7-4-3-5-8-15/h3-5,7-8,13-14,22H,6,9-12H2,1-2H3,(H,23,25)
InChIKeyFNWMBTHGDHJDTF-UHFFFAOYSA-N
XLogP2.39
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4,5-dimethoxy-2-(piperazine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119403063
N-[4,5-dimethoxy-2-(3-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 119579861
N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-3-methoxybenzamide
CID 55639792
N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethoxy)benzamide
CID 55639888
4-methoxy-N-[2-(piperazine-1-carbonyl)phenyl]benzamide
CID 119403655
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23966557
N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-4-propan-2-ylsulfonylbenzamide
CID 55761058
N-[4-(1,4-diazepane-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119417229
1,4-diazepan-1-yl-(2-methoxy-5-methylphenyl)methanone
CID 62504199
1,4-diazepan-1-yl-(2,5-dimethoxy-4-methylphenyl)methanone
CID 95482231
1,4-diazepan-1-yl-(2-methoxy-4-methylphenyl)methanone
CID 110833035
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23878220

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,4-diazepane-1-carbonyl)-4,5-dimethoxyphenyl]benzamide?
The IUPAC name of N-[2-(1,4-diazepane-1-carbonyl)-4,5-dimethoxyphenyl]benzamide (CID 119417744) is N-[2-(1,4-diazepane-1-carbonyl)-4,5-dimethoxyphenyl]benzamide.
What is the SMILES notation for N-[2-(1,4-diazepane-1-carbonyl)-4,5-dimethoxyphenyl]benzamide?
The canonical SMILES for N-[2-(1,4-diazepane-1-carbonyl)-4,5-dimethoxyphenyl]benzamide is COc1cc(NC(=O)c2ccccc2)c(C(=O)N2CCCNCC2)cc1OC.
What is the InChIKey of N-[2-(1,4-diazepane-1-carbonyl)-4,5-dimethoxyphenyl]benzamide?
The InChIKey is FNWMBTHGDHJDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-27-18-13-16(21(26)24-11-6-9-22-10-12-24)17(14-19(18)28-2)23-20(25)15-7-4-3-5-8-15/h3-5,7-8,13-14,22H,6,9-12H2,1-2H3,(H,23,25).
What are the key properties of N-[2-(1,4-diazepane-1-carbonyl)-4,5-dimethoxyphenyl]benzamide?
N-[2-(1,4-diazepane-1-carbonyl)-4,5-dimethoxyphenyl]benzamide has a molecular weight of 383.45 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,4-diazepane-1-carbonyl)-4,5-dimethoxyphenyl]benzamide is sourced from PubChem (CID 119417744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).