methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium

C22H30N3O2+ — CID 9125720

IUPACmethyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium
SMILESCCC[C@@H](NC(=O)C[NH+](C)Cc1ccc(C(=O)NC)cc1)c1ccccc1
InChIInChI=1S/C22H29N3O2/c1-4-8-20(18-9-6-5-7-10-18)24-21(26)16-25(3)15-17-11-13-19(14-12-17)22(27)23-2/h5-7,9-14,20H,4,8,15-16H2,1-3H3,(H,23,27)(H,24,26)/p+1/t20-/m1/s1
InChIKeyRACAIYMHIJWRDR-HXUWFJFHSA-O
MW368.50 g/mol
LogP1.72
Rot. Bonds9

About methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium

methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium (PubChem CID 9125720) has the molecular formula C22H30N3O2+ and a molecular weight of 368.50 g/mol. Its IUPAC name is methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium.

Molecular Properties

Compound Namemethyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium
PubChem CID9125720
Molecular FormulaC22H30N3O2+
Molecular Weight368.50 g/mol
Exact Mass368.23
IUPAC Namemethyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium
SMILESCCC[C@@H](NC(=O)C[NH+](C)Cc1ccc(C(=O)NC)cc1)c1ccccc1
InChIInChI=1S/C22H29N3O2/c1-4-8-20(18-9-6-5-7-10-18)24-21(26)16-25(3)15-17-11-13-19(14-12-17)22(27)23-2/h5-7,9-14,20H,4,8,15-16H2,1-3H3,(H,23,27)(H,24,26)/p+1/t20-/m1/s1
InChIKeyRACAIYMHIJWRDR-HXUWFJFHSA-O
XLogP1.72
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium with MolForge

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Related Compounds

N-methyl-4-[[methyl-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl]amino]methyl]benzamide
CID 9125717
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124767
[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9126045
[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124754
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9125995
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124780
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-(2-methylpropylamino)-2-oxoethyl]azanium
CID 9123060
methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[[4-(phenylcarbamoyl)phenyl]methyl]azanium
CID 9050173
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium
CID 9348221
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium
CID 9003305
4-fluoro-N-(1-phenylbutyl)benzamide
CID 60657146
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123064

Frequently Asked Questions

What is the IUPAC name of methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium?
The IUPAC name of methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium (CID 9125720) is methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium.
What is the SMILES notation for methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium?
The canonical SMILES for methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium is CCC[C@@H](NC(=O)C[NH+](C)Cc1ccc(C(=O)NC)cc1)c1ccccc1.
What is the InChIKey of methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium?
The InChIKey is RACAIYMHIJWRDR-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H29N3O2/c1-4-8-20(18-9-6-5-7-10-18)24-21(26)16-25(3)15-17-11-13-19(14-12-17)22(27)23-2/h5-7,9-14,20H,4,8,15-16H2,1-3H3,(H,23,27)(H,24,26)/p+1/t20-/m1/s1.
What are the key properties of methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium?
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium has a molecular weight of 368.50 g/mol, XLogP of 1.72, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium is sourced from PubChem (CID 9125720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).