N-[(2S)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide

C21H28N3O2+ — CID 2549935

IUPACN-[(2S)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide
SMILESC[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCC[NH+](C)CC1
InChIInChI=1S/C21H27N3O2/c1-16(21(26)24-12-6-11-23(2)13-14-24)22-20(25)15-18-9-5-8-17-7-3-4-10-19(17)18/h3-5,7-10,16H,6,11-15H2,1-2H3,(H,22,25)/p+1/t16-/m0/s1
InChIKeyAOLGXVUGBIZPHO-INIZCTEOSA-O
MW354.47 g/mol
LogP0.63
Rot. Bonds4

About N-[(2S)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide

N-[(2S)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide (PubChem CID 2549935) has the molecular formula C21H28N3O2+ and a molecular weight of 354.47 g/mol. Its IUPAC name is N-[(2S)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide
PubChem CID2549935
Molecular FormulaC21H28N3O2+
Molecular Weight354.47 g/mol
Exact Mass354.22
IUPAC NameN-[(2S)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide
SMILESC[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCC[NH+](C)CC1
InChIInChI=1S/C21H27N3O2/c1-16(21(26)24-12-6-11-23(2)13-14-24)22-20(25)15-18-9-5-8-17-7-3-4-10-19(17)18/h3-5,7-10,16H,6,11-15H2,1-2H3,(H,22,25)/p+1/t16-/m0/s1
InChIKeyAOLGXVUGBIZPHO-INIZCTEOSA-O
XLogP0.63
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-naphthalen-1-yl-N-[(2R)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]acetamide
CID 51968328
(2R)-2-[(2-naphthalen-1-ylacetyl)amino]propanoic acid
CID 2088738
N-[2-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 56544966
2-naphthalen-1-yl-N-[(2R)-1-oxo-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-yl]acetamide
CID 41229166
N-[(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide
CID 26001801
methyl (2R)-2-[(2-naphthalen-1-ylacetyl)amino]propanoate
CID 2079406
(2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 2084038
N-(1-cyclopropylethyl)-N-methyl-2-[(2-naphthalen-1-ylacetyl)amino]propanamide
CID 24688294
N-[(2S)-1-(4-benzoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-naphthalen-1-ylacetamide
CID 41235170
2-[(2-naphthalen-1-ylacetyl)amino]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)propanamide
CID 43005218
N-(1-hydroxy-3-methylbutan-2-yl)-2-naphthalen-1-ylacetamide
CID 79252551
2-(4-chlorophenyl)-N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]acetamide
CID 94667978

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide?
The IUPAC name of N-[(2S)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide (CID 2549935) is N-[(2S)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-[(2S)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-[(2S)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide is C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCC[NH+](C)CC1.
What is the InChIKey of N-[(2S)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide?
The InChIKey is AOLGXVUGBIZPHO-INIZCTEOSA-O. The full InChI is InChI=1S/C21H27N3O2/c1-16(21(26)24-12-6-11-23(2)13-14-24)22-20(25)15-18-9-5-8-17-7-3-4-10-19(17)18/h3-5,7-10,16H,6,11-15H2,1-2H3,(H,22,25)/p+1/t16-/m0/s1.
What are the key properties of N-[(2S)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide?
N-[(2S)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide has a molecular weight of 354.47 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 2549935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).