4-[2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]benzenecarboximidamide

C18H21N3O — CID 57167650

IUPAC4-[2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCN[C@H](C=O)Cc2ccccc2)cc1
InChIInChI=1S/C18H21N3O/c19-18(20)16-8-6-14(7-9-16)10-11-21-17(13-22)12-15-4-2-1-3-5-15/h1-9,13,17,21H,10-12H2,(H3,19,20)/t17-/m0/s1
InChIKeyCYQWXKZZKAGKDR-KRWDZBQOSA-N
MW295.39 g/mol
LogP1.91
Rot. Bonds8

About 4-[2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]benzenecarboximidamide

4-[2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]benzenecarboximidamide (PubChem CID 57167650) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]benzenecarboximidamide
PubChem CID57167650
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name4-[2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCN[C@H](C=O)Cc2ccccc2)cc1
InChIInChI=1S/C18H21N3O/c19-18(20)16-8-6-14(7-9-16)10-11-21-17(13-22)12-15-4-2-1-3-5-15/h1-9,13,17,21H,10-12H2,(H3,19,20)/t17-/m0/s1
InChIKeyCYQWXKZZKAGKDR-KRWDZBQOSA-N
XLogP1.91
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-phenylphenyl)ethyl]benzenecarboximidamide
CID 142648170
(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 57170787
4-carbamimidoyl-N-(1-oxo-1,3-diphenylpropan-2-yl)benzamide
CID 174325518
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide
CID 151420769
4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid
CID 54094815
N-(4-carbamimidoylphenyl)-N'-[1-(4-chlorophenyl)propan-2-yl]-2-(2-phenylethyl)propanediamide;formic acid
CID 158158148
4-amino-3-(2-phenylethylamino)benzenecarboximidamide;hydrochloride
CID 22125505
3-[4-[[4-(N-benzyl-4-carbamimidoylanilino)-4-oxobutanoyl]amino]butylamino]pent-4-enoic acid
CID 67852842
(3S)-N'-[(4-carbamimidoylphenyl)methyl]-3-methyl-2-(2-phenylethyl)-2-(2-phenylethylamino)butanediamide
CID 153286744
4-(2-aminoethyl)benzenecarboximidamide;dihydrochloride
CID 70294234
4-(3-methylbutyl)benzenecarboximidamide
CID 137472926
benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate
CID 59110673

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]benzenecarboximidamide?
The IUPAC name of 4-[2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]benzenecarboximidamide (CID 57167650) is 4-[2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]benzenecarboximidamide.
What is the SMILES notation for 4-[2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]benzenecarboximidamide?
The canonical SMILES for 4-[2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CCN[C@H](C=O)Cc2ccccc2)cc1.
What is the InChIKey of 4-[2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]benzenecarboximidamide?
The InChIKey is CYQWXKZZKAGKDR-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21N3O/c19-18(20)16-8-6-14(7-9-16)10-11-21-17(13-22)12-15-4-2-1-3-5-15/h1-9,13,17,21H,10-12H2,(H3,19,20)/t17-/m0/s1.
What are the key properties of 4-[2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]benzenecarboximidamide?
4-[2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]benzenecarboximidamide has a molecular weight of 295.39 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]benzenecarboximidamide is sourced from PubChem (CID 57167650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).