[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

C20H26N3O2+ — CID 9123412

IUPAC[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)[C@@H](C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C20H25N3O2/c1-15(19(24)22-13-16-7-5-4-6-8-16)23(3)14-17-9-11-18(12-10-17)20(25)21-2/h4-12,15H,13-14H2,1-3H3,(H,21,25)(H,22,24)/p+1/t15-/m0/s1
InChIKeyIQWGBBUKKIBJAE-HNNXBMFYSA-O
MW340.45 g/mol
LogP0.77
Rot. Bonds7

About [(2S)-1-(benzylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (PubChem CID 9123412) has the molecular formula C20H26N3O2+ and a molecular weight of 340.45 g/mol. Its IUPAC name is [(2S)-1-(benzylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
PubChem CID9123412
Molecular FormulaC20H26N3O2+
Molecular Weight340.45 g/mol
Exact Mass340.20
IUPAC Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)[C@@H](C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C20H25N3O2/c1-15(19(24)22-13-16-7-5-4-6-8-16)23(3)14-17-9-11-18(12-10-17)20(25)21-2/h4-12,15H,13-14H2,1-3H3,(H,21,25)(H,22,24)/p+1/t15-/m0/s1
InChIKeyIQWGBBUKKIBJAE-HNNXBMFYSA-O
XLogP0.77
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(2S)-1-(benzylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl]-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123506
2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylamino]-3-oxopropanoic acid
CID 114898130
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9003362
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123805
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123694
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium
CID 9123936
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 8595557
benzyl N-[[4-(methylcarbamoyl)phenyl]methyl]carbamate
CID 1480002
N-methyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111172144
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8594713
N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 47116390
4-[[2-[(4-tert-butylbenzoyl)amino]propanoylamino]methyl]-N-methylbenzamide
CID 55575519

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (CID 9123412) is [(2S)-1-(benzylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.
What is the SMILES notation for [(2S)-1-(benzylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The canonical SMILES for [(2S)-1-(benzylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is CNC(=O)c1ccc(C[NH+](C)[C@@H](C)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of [(2S)-1-(benzylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The InChIKey is IQWGBBUKKIBJAE-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H25N3O2/c1-15(19(24)22-13-16-7-5-4-6-8-16)23(3)14-17-9-11-18(12-10-17)20(25)21-2/h4-12,15H,13-14H2,1-3H3,(H,21,25)(H,22,24)/p+1/t15-/m0/s1.
What are the key properties of [(2S)-1-(benzylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium has a molecular weight of 340.45 g/mol, XLogP of 0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is sourced from PubChem (CID 9123412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).