4-[2-(diethylamino)-2-oxoethyl]-N-(2,3-dihydro-1H-inden-5-yl)-1,4-diazepane-1-carboxamide

C21H32N4O2 — CID 86987417

IUPAC4-[2-(diethylamino)-2-oxoethyl]-N-(2,3-dihydro-1H-inden-5-yl)-1,4-diazepane-1-carboxamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)Nc2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C21H32N4O2/c1-3-24(4-2)20(26)16-23-11-6-12-25(14-13-23)21(27)22-19-10-9-17-7-5-8-18(17)15-19/h9-10,15H,3-8,11-14,16H2,1-2H3,(H,22,27)
InChIKeySJVAMXGEFPONPS-UHFFFAOYSA-N
MW372.51 g/mol
LogP2.58
Rot. Bonds5

About 4-[2-(diethylamino)-2-oxoethyl]-N-(2,3-dihydro-1H-inden-5-yl)-1,4-diazepane-1-carboxamide

4-[2-(diethylamino)-2-oxoethyl]-N-(2,3-dihydro-1H-inden-5-yl)-1,4-diazepane-1-carboxamide (PubChem CID 86987417) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 4-[2-(diethylamino)-2-oxoethyl]-N-(2,3-dihydro-1H-inden-5-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(diethylamino)-2-oxoethyl]-N-(2,3-dihydro-1H-inden-5-yl)-1,4-diazepane-1-carboxamide
PubChem CID86987417
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name4-[2-(diethylamino)-2-oxoethyl]-N-(2,3-dihydro-1H-inden-5-yl)-1,4-diazepane-1-carboxamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)Nc2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C21H32N4O2/c1-3-24(4-2)20(26)16-23-11-6-12-25(14-13-23)21(27)22-19-10-9-17-7-5-8-18(17)15-19/h9-10,15H,3-8,11-14,16H2,1-2H3,(H,22,27)
InChIKeySJVAMXGEFPONPS-UHFFFAOYSA-N
XLogP2.58
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.58
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-(2,3-dihydro-1H-inden-5-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-(diethylamino)-2-oxoethyl]-N-(2,3-dihydro-1H-inden-5-yl)-1,4-diazepane-1-carboxamide (CID 86987417) is 4-[2-(diethylamino)-2-oxoethyl]-N-(2,3-dihydro-1H-inden-5-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-(diethylamino)-2-oxoethyl]-N-(2,3-dihydro-1H-inden-5-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-(diethylamino)-2-oxoethyl]-N-(2,3-dihydro-1H-inden-5-yl)-1,4-diazepane-1-carboxamide is CCN(CC)C(=O)CN1CCCN(C(=O)Nc2ccc3c(c2)CCC3)CC1.
What is the InChIKey of 4-[2-(diethylamino)-2-oxoethyl]-N-(2,3-dihydro-1H-inden-5-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is SJVAMXGEFPONPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-3-24(4-2)20(26)16-23-11-6-12-25(14-13-23)21(27)22-19-10-9-17-7-5-8-18(17)15-19/h9-10,15H,3-8,11-14,16H2,1-2H3,(H,22,27).
What are the key properties of 4-[2-(diethylamino)-2-oxoethyl]-N-(2,3-dihydro-1H-inden-5-yl)-1,4-diazepane-1-carboxamide?
4-[2-(diethylamino)-2-oxoethyl]-N-(2,3-dihydro-1H-inden-5-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 372.51 g/mol, XLogP of 2.58, 5 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-(2,3-dihydro-1H-inden-5-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86987417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).