[(1S)-1-(3-chlorophenyl)ethyl]-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium

C18H22ClN2O+ — CID 8599402

IUPAC[(1S)-1-(3-chlorophenyl)ethyl]-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium
SMILESCc1ccccc1CNC(=O)C[NH2+][C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C18H21ClN2O/c1-13-6-3-4-7-16(13)11-21-18(22)12-20-14(2)15-8-5-9-17(19)10-15/h3-10,14,20H,11-12H2,1-2H3,(H,21,22)/p+1/t14-/m0/s1
InChIKeyXIHITCURDFCOMJ-AWEZNQCLSA-O
MW317.84 g/mol
LogP2.59
Rot. Bonds6

About [(1S)-1-(3-chlorophenyl)ethyl]-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium

[(1S)-1-(3-chlorophenyl)ethyl]-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium (PubChem CID 8599402) has the molecular formula C18H22ClN2O+ and a molecular weight of 317.84 g/mol. Its IUPAC name is [(1S)-1-(3-chlorophenyl)ethyl]-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(3-chlorophenyl)ethyl]-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium
PubChem CID8599402
Molecular FormulaC18H22ClN2O+
Molecular Weight317.84 g/mol
Exact Mass317.14
IUPAC Name[(1S)-1-(3-chlorophenyl)ethyl]-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium
SMILESCc1ccccc1CNC(=O)C[NH2+][C@@H](C)c1cccc(Cl)c1
InChIInChI=1S/C18H21ClN2O/c1-13-6-3-4-7-16(13)11-21-18(22)12-20-14(2)15-8-5-9-17(19)10-15/h3-10,14,20H,11-12H2,1-2H3,(H,21,22)/p+1/t14-/m0/s1
InChIKeyXIHITCURDFCOMJ-AWEZNQCLSA-O
XLogP2.59
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[(1R)-1-(3-chlorophenyl)ethyl]-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]azanium
CID 8599384
[(1R)-1-(3-chlorophenyl)ethyl]-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]azanium
CID 9331600
[(1S)-1-(3-chlorophenyl)ethyl]-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]azanium
CID 8599438
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium
CID 9001761
[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
CID 9133008
[(1R)-1-(3-chlorophenyl)ethyl]-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]azanium
CID 9331155
[2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-(3-chlorophenyl)ethyl]azanium
CID 9331163
[(1R)-1-(3-chlorophenyl)ethyl]-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]azanium
CID 9307606
[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]azanium
CID 8638760
[2-(4-acetamidoanilino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium
CID 9331327
[2-[2-[2-(4-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium
CID 8710396
[(1S)-1-(3-chlorophenyl)ethyl]-[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]azanium
CID 9307671

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-chlorophenyl)ethyl]-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(3-chlorophenyl)ethyl]-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium (CID 8599402) is [(1S)-1-(3-chlorophenyl)ethyl]-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(3-chlorophenyl)ethyl]-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(3-chlorophenyl)ethyl]-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium is Cc1ccccc1CNC(=O)C[NH2+][C@@H](C)c1cccc(Cl)c1.
What is the InChIKey of [(1S)-1-(3-chlorophenyl)ethyl]-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium?
The InChIKey is XIHITCURDFCOMJ-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H21ClN2O/c1-13-6-3-4-7-16(13)11-21-18(22)12-20-14(2)15-8-5-9-17(19)10-15/h3-10,14,20H,11-12H2,1-2H3,(H,21,22)/p+1/t14-/m0/s1.
What are the key properties of [(1S)-1-(3-chlorophenyl)ethyl]-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium?
[(1S)-1-(3-chlorophenyl)ethyl]-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium has a molecular weight of 317.84 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-chlorophenyl)ethyl]-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium is sourced from PubChem (CID 8599402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).