4-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide

C26H24N4O3 — CID 56548837

IUPAC4-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide
SMILESN#Cc1ccc(N2CCCN(C(=O)c3ccc(Oc4ccc(C(N)=O)cc4)cc3)CC2)cc1
InChIInChI=1S/C26H24N4O3/c27-18-19-2-8-22(9-3-19)29-14-1-15-30(17-16-29)26(32)21-6-12-24(13-7-21)33-23-10-4-20(5-11-23)25(28)31/h2-13H,1,14-17H2,(H2,28,31)
InChIKeyWWMIHIIFSKMNOB-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.80
Rot. Bonds5

About 4-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide

4-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide (PubChem CID 56548837) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide.

Molecular Properties

Compound Name4-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide
PubChem CID56548837
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name4-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide
SMILESN#Cc1ccc(N2CCCN(C(=O)c3ccc(Oc4ccc(C(N)=O)cc4)cc3)CC2)cc1
InChIInChI=1S/C26H24N4O3/c27-18-19-2-8-22(9-3-19)29-14-1-15-30(17-16-29)26(32)21-6-12-24(13-7-21)33-23-10-4-20(5-11-23)25(28)31/h2-13H,1,14-17H2,(H2,28,31)
InChIKeyWWMIHIIFSKMNOB-UHFFFAOYSA-N
XLogP3.80
TPSA99.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide
CID 56548995
4-[4-[6-(4-bromophenoxy)pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55839783
4-[4-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenoxy]benzamide
CID 56545856
4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721038
2-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-2,6-dimethoxyphenoxy]acetamide
CID 55715861
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 113081043
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55715908
4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 55720757
4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55720788
(4-piperidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 21366931
[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 36615147

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide?
The IUPAC name of 4-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide (CID 56548837) is 4-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide.
What is the SMILES notation for 4-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide?
The canonical SMILES for 4-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide is N#Cc1ccc(N2CCCN(C(=O)c3ccc(Oc4ccc(C(N)=O)cc4)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide?
The InChIKey is WWMIHIIFSKMNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c27-18-19-2-8-22(9-3-19)29-14-1-15-30(17-16-29)26(32)21-6-12-24(13-7-21)33-23-10-4-20(5-11-23)25(28)31/h2-13H,1,14-17H2,(H2,28,31).
What are the key properties of 4-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide?
4-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide has a molecular weight of 440.50 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide is sourced from PubChem (CID 56548837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).