N-[2-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-(3-fluorophenyl)acetamide

C21H31FN4O3 — CID 55830425

IUPACN-[2-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)CNC(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C21H31FN4O3/c1-3-25(4-2)21(29)16-24-9-6-10-26(12-11-24)20(28)15-23-19(27)14-17-7-5-8-18(22)13-17/h5,7-8,13H,3-4,6,9-12,14-16H2,1-2H3,(H,23,27)
InChIKeyLHQFIKZRLSNAQT-UHFFFAOYSA-N
MW406.50 g/mol
LogP0.89
Rot. Bonds8

About N-[2-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-(3-fluorophenyl)acetamide

N-[2-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-(3-fluorophenyl)acetamide (PubChem CID 55830425) has the molecular formula C21H31FN4O3 and a molecular weight of 406.50 g/mol. Its IUPAC name is N-[2-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-(3-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
PubChem CID55830425
Molecular FormulaC21H31FN4O3
Molecular Weight406.50 g/mol
Exact Mass406.24
IUPAC NameN-[2-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)CNC(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C21H31FN4O3/c1-3-25(4-2)21(29)16-24-9-6-10-26(12-11-24)20(28)15-23-19(27)14-17-7-5-8-18(22)13-17/h5,7-8,13H,3-4,6,9-12,14-16H2,1-2H3,(H,23,27)
InChIKeyLHQFIKZRLSNAQT-UHFFFAOYSA-N
XLogP0.89
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 112991714
2-(3-fluorophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 9118318
2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 60585129
2-(3-fluorophenyl)-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]acetamide
CID 112994572
2-(3-fluorophenyl)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 112994419
N-[2-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 52600596
2-(3-fluorophenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 112996017
4-[2-(diethylamino)-2-oxoethyl]-N-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 86998794
1-[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250956
N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 112994183
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N,N-bis(2-methylpropyl)acetamide
CID 78850554
2-[4-(2-amino-3-phenylpropanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 119844043

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-(3-fluorophenyl)acetamide?
The IUPAC name of N-[2-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-(3-fluorophenyl)acetamide (CID 55830425) is N-[2-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-(3-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-(3-fluorophenyl)acetamide?
The canonical SMILES for N-[2-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-(3-fluorophenyl)acetamide is CCN(CC)C(=O)CN1CCCN(C(=O)CNC(=O)Cc2cccc(F)c2)CC1.
What is the InChIKey of N-[2-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-(3-fluorophenyl)acetamide?
The InChIKey is LHQFIKZRLSNAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O3/c1-3-25(4-2)21(29)16-24-9-6-10-26(12-11-24)20(28)15-23-19(27)14-17-7-5-8-18(22)13-17/h5,7-8,13H,3-4,6,9-12,14-16H2,1-2H3,(H,23,27).
What are the key properties of N-[2-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-(3-fluorophenyl)acetamide?
N-[2-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-(3-fluorophenyl)acetamide has a molecular weight of 406.50 g/mol, XLogP of 0.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 55830425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).