N-[(4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl)methyl]-3-(oxan-4-yloxy)propanamide

C22H31N3O4 — CID 75396196

IUPACN-[(4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl)methyl]-3-(oxan-4-yloxy)propanamide
SMILESO=C(CCOC1CCOCC1)NCC1CN(C(=O)c2ccccc2)C2CCN1C2
InChIInChI=1S/C22H31N3O4/c26-21(9-13-29-20-7-11-28-12-8-20)23-14-19-16-25(18-6-10-24(19)15-18)22(27)17-4-2-1-3-5-17/h1-5,18-20H,6-16H2,(H,23,26)
InChIKeyHKGCXLATYCYMLS-UHFFFAOYSA-N
MW401.51 g/mol
LogP1.29
Rot. Bonds7

About N-[(4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl)methyl]-3-(oxan-4-yloxy)propanamide

N-[(4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl)methyl]-3-(oxan-4-yloxy)propanamide (PubChem CID 75396196) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[(4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl)methyl]-3-(oxan-4-yloxy)propanamide.

Molecular Properties

Compound NameN-[(4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl)methyl]-3-(oxan-4-yloxy)propanamide
PubChem CID75396196
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC NameN-[(4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl)methyl]-3-(oxan-4-yloxy)propanamide
SMILESO=C(CCOC1CCOCC1)NCC1CN(C(=O)c2ccccc2)C2CCN1C2
InChIInChI=1S/C22H31N3O4/c26-21(9-13-29-20-7-11-28-12-8-20)23-14-19-16-25(18-6-10-24(19)15-18)22(27)17-4-2-1-3-5-17/h1-5,18-20H,6-16H2,(H,23,26)
InChIKeyHKGCXLATYCYMLS-UHFFFAOYSA-N
XLogP1.29
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 97331270
N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-cyclopropylthiophene-2-carboxamide
CID 98874869
N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanesulfonamide
CID 98874877
(2S,5S)-4-benzoyl-2-[[[2-methoxyethyl(methyl)sulfamoyl]amino]methyl]-1,4-diazabicyclo[3.2.1]octane
CID 98886323
4-[[3-(oxan-4-yloxy)propanoylamino]methyl]benzoic acid
CID 119353332
(2S)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 98874891
cis-(1S,2R)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide
CID 98886346
3-[2-[3-(oxan-4-yloxy)propanoylamino]ethyl]benzoic acid
CID 120535508
4-acetyl-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 97331275
[2-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone
CID 75396212
2-methyl-3-[3-(oxan-4-yloxy)propanoylamino]-2-phenylpropanoic acid
CID 120700725
(2S)-2-[3-(oxan-4-yloxy)propanoylamino]-2-phenylacetic acid
CID 119372344

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl)methyl]-3-(oxan-4-yloxy)propanamide?
The IUPAC name of N-[(4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl)methyl]-3-(oxan-4-yloxy)propanamide (CID 75396196) is N-[(4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl)methyl]-3-(oxan-4-yloxy)propanamide.
What is the SMILES notation for N-[(4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl)methyl]-3-(oxan-4-yloxy)propanamide?
The canonical SMILES for N-[(4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl)methyl]-3-(oxan-4-yloxy)propanamide is O=C(CCOC1CCOCC1)NCC1CN(C(=O)c2ccccc2)C2CCN1C2.
What is the InChIKey of N-[(4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl)methyl]-3-(oxan-4-yloxy)propanamide?
The InChIKey is HKGCXLATYCYMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c26-21(9-13-29-20-7-11-28-12-8-20)23-14-19-16-25(18-6-10-24(19)15-18)22(27)17-4-2-1-3-5-17/h1-5,18-20H,6-16H2,(H,23,26).
What are the key properties of N-[(4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl)methyl]-3-(oxan-4-yloxy)propanamide?
N-[(4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl)methyl]-3-(oxan-4-yloxy)propanamide has a molecular weight of 401.51 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl)methyl]-3-(oxan-4-yloxy)propanamide is sourced from PubChem (CID 75396196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).