4-(2,2-difluoroethyl)-N-[2-(dimethylamino)phenyl]-1,4-diazepane-1-carboxamide

C16H24F2N4O — CID 75437516

IUPAC4-(2,2-difluoroethyl)-N-[2-(dimethylamino)phenyl]-1,4-diazepane-1-carboxamide
SMILESCN(C)c1ccccc1NC(=O)N1CCCN(CC(F)F)CC1
InChIInChI=1S/C16H24F2N4O/c1-20(2)14-7-4-3-6-13(14)19-16(23)22-9-5-8-21(10-11-22)12-15(17)18/h3-4,6-7,15H,5,8-12H2,1-2H3,(H,19,23)
InChIKeyNLGHAHYDWKGPSQ-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.56
Rot. Bonds4

About 4-(2,2-difluoroethyl)-N-[2-(dimethylamino)phenyl]-1,4-diazepane-1-carboxamide

4-(2,2-difluoroethyl)-N-[2-(dimethylamino)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 75437516) has the molecular formula C16H24F2N4O and a molecular weight of 326.39 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-N-[2-(dimethylamino)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-N-[2-(dimethylamino)phenyl]-1,4-diazepane-1-carboxamide
PubChem CID75437516
Molecular FormulaC16H24F2N4O
Molecular Weight326.39 g/mol
Exact Mass326.19
IUPAC Name4-(2,2-difluoroethyl)-N-[2-(dimethylamino)phenyl]-1,4-diazepane-1-carboxamide
SMILESCN(C)c1ccccc1NC(=O)N1CCCN(CC(F)F)CC1
InChIInChI=1S/C16H24F2N4O/c1-20(2)14-7-4-3-6-13(14)19-16(23)22-9-5-8-21(10-11-22)12-15(17)18/h3-4,6-7,15H,5,8-12H2,1-2H3,(H,19,23)
InChIKeyNLGHAHYDWKGPSQ-UHFFFAOYSA-N
XLogP2.56
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(dimethylamino)phenyl]piperazine-1-carboxamide
CID 70416652
N-(2-acetylphenyl)-2-[4-(2,2-difluoroethyl)-1,4-diazepan-1-yl]acetamide
CID 122138586
N-[2-(dimethylamino)phenyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 71941690
1-(azepan-1-yl)-2-[2-(dimethylamino)anilino]ethanone
CID 106759777
2-[1-[[2-(dimethylamino)phenyl]carbamoyl]azetidin-3-yl]propanoic acid
CID 106760393
4-(2,2-difluoroethyl)-N-(1-propan-2-ylpyrazol-4-yl)-1,4-diazepane-1-carboxamide
CID 84592535
3-[2-(dimethylamino)phenyl]-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea
CID 95636394
(2S)-N-[2-(dimethylamino)phenyl]-2-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 95634923
4-[2-(dimethylamino)ethyl]-N-(2-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113105696
4-(2-aminoethyl)-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 43252394
N-(2-fluorophenyl)-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide
CID 62885016
4-ethyl-N-(2-pyridin-4-ylphenyl)-1,4-diazepane-1-carboxamide
CID 75441981

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-N-[2-(dimethylamino)phenyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2,2-difluoroethyl)-N-[2-(dimethylamino)phenyl]-1,4-diazepane-1-carboxamide (CID 75437516) is 4-(2,2-difluoroethyl)-N-[2-(dimethylamino)phenyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2,2-difluoroethyl)-N-[2-(dimethylamino)phenyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2,2-difluoroethyl)-N-[2-(dimethylamino)phenyl]-1,4-diazepane-1-carboxamide is CN(C)c1ccccc1NC(=O)N1CCCN(CC(F)F)CC1.
What is the InChIKey of 4-(2,2-difluoroethyl)-N-[2-(dimethylamino)phenyl]-1,4-diazepane-1-carboxamide?
The InChIKey is NLGHAHYDWKGPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N4O/c1-20(2)14-7-4-3-6-13(14)19-16(23)22-9-5-8-21(10-11-22)12-15(17)18/h3-4,6-7,15H,5,8-12H2,1-2H3,(H,19,23).
What are the key properties of 4-(2,2-difluoroethyl)-N-[2-(dimethylamino)phenyl]-1,4-diazepane-1-carboxamide?
4-(2,2-difluoroethyl)-N-[2-(dimethylamino)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 326.39 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-N-[2-(dimethylamino)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 75437516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).