4-[2-(diethylamino)-2-oxoethyl]-N-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepane-1-carboxamide

C20H30F2N4O2 — CID 86998794

IUPAC4-[2-(diethylamino)-2-oxoethyl]-N-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)NC(C)c2ccc(F)cc2F)CC1
InChIInChI=1S/C20H30F2N4O2/c1-4-25(5-2)19(27)14-24-9-6-10-26(12-11-24)20(28)23-15(3)17-8-7-16(21)13-18(17)22/h7-8,13,15H,4-6,9-12,14H2,1-3H3,(H,23,28)
InChIKeyAUDMVTGFSHDOJH-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.61
Rot. Bonds6

About 4-[2-(diethylamino)-2-oxoethyl]-N-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepane-1-carboxamide

4-[2-(diethylamino)-2-oxoethyl]-N-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepane-1-carboxamide (PubChem CID 86998794) has the molecular formula C20H30F2N4O2 and a molecular weight of 396.48 g/mol. Its IUPAC name is 4-[2-(diethylamino)-2-oxoethyl]-N-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(diethylamino)-2-oxoethyl]-N-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepane-1-carboxamide
PubChem CID86998794
Molecular FormulaC20H30F2N4O2
Molecular Weight396.48 g/mol
Exact Mass396.23
IUPAC Name4-[2-(diethylamino)-2-oxoethyl]-N-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)NC(C)c2ccc(F)cc2F)CC1
InChIInChI=1S/C20H30F2N4O2/c1-4-25(5-2)19(27)14-24-9-6-10-26(12-11-24)20(28)23-15(3)17-8-7-16(21)13-18(17)22/h7-8,13,15H,4-6,9-12,14H2,1-3H3,(H,23,28)
InChIKeyAUDMVTGFSHDOJH-UHFFFAOYSA-N
XLogP2.61
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)-2-oxoethyl]-N-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-(diethylamino)-2-oxoethyl]-N-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepane-1-carboxamide (CID 86998794) is 4-[2-(diethylamino)-2-oxoethyl]-N-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-(diethylamino)-2-oxoethyl]-N-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-(diethylamino)-2-oxoethyl]-N-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepane-1-carboxamide is CCN(CC)C(=O)CN1CCCN(C(=O)NC(C)c2ccc(F)cc2F)CC1.
What is the InChIKey of 4-[2-(diethylamino)-2-oxoethyl]-N-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is AUDMVTGFSHDOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N4O2/c1-4-25(5-2)19(27)14-24-9-6-10-26(12-11-24)20(28)23-15(3)17-8-7-16(21)13-18(17)22/h7-8,13,15H,4-6,9-12,14H2,1-3H3,(H,23,28).
What are the key properties of 4-[2-(diethylamino)-2-oxoethyl]-N-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepane-1-carboxamide?
4-[2-(diethylamino)-2-oxoethyl]-N-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 396.48 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)-2-oxoethyl]-N-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86998794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).