N,N-diethyl-2-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1,4-diazepan-1-yl]acetamide

C21H30N4O4 — CID 55642099

IUPACN,N-diethyl-2-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1,4-diazepan-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)C(C)n2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C21H30N4O4/c1-4-23(5-2)19(26)15-22-11-8-12-24(14-13-22)20(27)16(3)25-17-9-6-7-10-18(17)29-21(25)28/h6-7,9-10,16H,4-5,8,11-15H2,1-3H3
InChIKeyZULFZDAGNOATMO-UHFFFAOYSA-N
MW402.50 g/mol
LogP1.56
Rot. Bonds6

About N,N-diethyl-2-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1,4-diazepan-1-yl]acetamide

N,N-diethyl-2-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 55642099) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1,4-diazepan-1-yl]acetamide
PubChem CID55642099
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC NameN,N-diethyl-2-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1,4-diazepan-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)C(C)n2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C21H30N4O4/c1-4-23(5-2)19(26)15-22-11-8-12-24(14-13-22)20(27)16(3)25-17-9-6-7-10-18(17)29-21(25)28/h6-7,9-10,16H,4-5,8,11-15H2,1-3H3
InChIKeyZULFZDAGNOATMO-UHFFFAOYSA-N
XLogP1.56
TPSA79.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1,3-benzoxazol-2-one
CID 42898184
3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 18886776
3-[(2S)-1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one
CID 124752478
3-[1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 134036548
2-[4-(2-amino-3-phenylpropanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 119844043
3-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 18142226
3-[1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 42933319
3-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]-1,3-benzoxazol-2-one
CID 51929656
3-[1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 24681030
3-[1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one
CID 134036640
2-(2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 134036586
N-ethyl-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 60601414

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1,4-diazepan-1-yl]acetamide (CID 55642099) is N,N-diethyl-2-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1,4-diazepan-1-yl]acetamide is CCN(CC)C(=O)CN1CCCN(C(=O)C(C)n2c(=O)oc3ccccc32)CC1.
What is the InChIKey of N,N-diethyl-2-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is ZULFZDAGNOATMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-4-23(5-2)19(26)15-22-11-8-12-24(14-13-22)20(27)16(3)25-17-9-6-7-10-18(17)29-21(25)28/h6-7,9-10,16H,4-5,8,11-15H2,1-3H3.
What are the key properties of N,N-diethyl-2-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1,4-diazepan-1-yl]acetamide?
N,N-diethyl-2-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 402.50 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 55642099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).