4-[2-(2-chloroanilino)-2-oxoethyl]-N-[2-(difluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide

C21H23ClF2N4O3 — CID 74224697

IUPAC4-[2-(2-chloroanilino)-2-oxoethyl]-N-[2-(difluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide
SMILESO=C(CN1CCCN(C(=O)Nc2ccccc2OC(F)F)CC1)Nc1ccccc1Cl
InChIInChI=1S/C21H23ClF2N4O3/c22-15-6-1-2-7-16(15)25-19(29)14-27-10-5-11-28(13-12-27)21(30)26-17-8-3-4-9-18(17)31-20(23)24/h1-4,6-9,20H,5,10-14H2,(H,25,29)(H,26,30)
InChIKeyABNGAXPQVYSHGK-UHFFFAOYSA-N
MW452.89 g/mol
LogP4.12
Rot. Bonds6

About 4-[2-(2-chloroanilino)-2-oxoethyl]-N-[2-(difluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide

4-[2-(2-chloroanilino)-2-oxoethyl]-N-[2-(difluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 74224697) has the molecular formula C21H23ClF2N4O3 and a molecular weight of 452.89 g/mol. Its IUPAC name is 4-[2-(2-chloroanilino)-2-oxoethyl]-N-[2-(difluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(2-chloroanilino)-2-oxoethyl]-N-[2-(difluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide
PubChem CID74224697
Molecular FormulaC21H23ClF2N4O3
Molecular Weight452.89 g/mol
Exact Mass452.14
IUPAC Name4-[2-(2-chloroanilino)-2-oxoethyl]-N-[2-(difluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide
SMILESO=C(CN1CCCN(C(=O)Nc2ccccc2OC(F)F)CC1)Nc1ccccc1Cl
InChIInChI=1S/C21H23ClF2N4O3/c22-15-6-1-2-7-16(15)25-19(29)14-27-10-5-11-28(13-12-27)21(30)26-17-8-3-4-9-18(17)31-20(23)24/h1-4,6-9,20H,5,10-14H2,(H,25,29)(H,26,30)
InChIKeyABNGAXPQVYSHGK-UHFFFAOYSA-N
XLogP4.12
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 51159910
4-[2-(2-chloroanilino)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17447421
N-(2-chlorophenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 24832355
2-(azepan-1-yl)-N-(2-chlorophenyl)acetamide
CID 2070988
2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 55565889
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 39745188
N-[2-(difluoromethoxy)phenyl]-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]acetamide
CID 47534873
4-[2-(tert-butylamino)-2-oxoethyl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 24528511
N-(2-chlorophenyl)-2-[4-[(2R)-2-(4-fluorophenoxy)propanoyl]piperazin-1-yl]acetamide
CID 9020784
N-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 22197633
4-[2-(2-chloroanilino)-2-oxoethyl]-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide
CID 74228568
2-[4-(2-anilinoacetyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 119833675

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloroanilino)-2-oxoethyl]-N-[2-(difluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-(2-chloroanilino)-2-oxoethyl]-N-[2-(difluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide (CID 74224697) is 4-[2-(2-chloroanilino)-2-oxoethyl]-N-[2-(difluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-(2-chloroanilino)-2-oxoethyl]-N-[2-(difluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-(2-chloroanilino)-2-oxoethyl]-N-[2-(difluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide is O=C(CN1CCCN(C(=O)Nc2ccccc2OC(F)F)CC1)Nc1ccccc1Cl.
What is the InChIKey of 4-[2-(2-chloroanilino)-2-oxoethyl]-N-[2-(difluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide?
The InChIKey is ABNGAXPQVYSHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N4O3/c22-15-6-1-2-7-16(15)25-19(29)14-27-10-5-11-28(13-12-27)21(30)26-17-8-3-4-9-18(17)31-20(23)24/h1-4,6-9,20H,5,10-14H2,(H,25,29)(H,26,30).
What are the key properties of 4-[2-(2-chloroanilino)-2-oxoethyl]-N-[2-(difluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide?
4-[2-(2-chloroanilino)-2-oxoethyl]-N-[2-(difluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 452.89 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloroanilino)-2-oxoethyl]-N-[2-(difluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 74224697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).