[(R)-(4-methylphenyl)-phenylmethyl]-[2-[4-(morpholin-4-ium-4-ylmethyl)anilino]-2-oxoethyl]azanium

C27H33N3O2+2 — CID 8641390

IUPAC[(R)-(4-methylphenyl)-phenylmethyl]-[2-[4-(morpholin-4-ium-4-ylmethyl)anilino]-2-oxoethyl]azanium
SMILESCc1ccc([C@H]([NH2+]CC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)c2ccccc2)cc1
InChIInChI=1S/C27H31N3O2/c1-21-7-11-24(12-8-21)27(23-5-3-2-4-6-23)28-19-26(31)29-25-13-9-22(10-14-25)20-30-15-17-32-18-16-30/h2-14,27-28H,15-20H2,1H3,(H,29,31)/p+2/t27-/m1/s1
InChIKeyJMYVIROFLIHDEF-HHHXNRCGSA-P
MW431.58 g/mol
LogP1.70
Rot. Bonds8

About [(R)-(4-methylphenyl)-phenylmethyl]-[2-[4-(morpholin-4-ium-4-ylmethyl)anilino]-2-oxoethyl]azanium

[(R)-(4-methylphenyl)-phenylmethyl]-[2-[4-(morpholin-4-ium-4-ylmethyl)anilino]-2-oxoethyl]azanium (PubChem CID 8641390) has the molecular formula C27H33N3O2+2 and a molecular weight of 431.58 g/mol. Its IUPAC name is [(R)-(4-methylphenyl)-phenylmethyl]-[2-[4-(morpholin-4-ium-4-ylmethyl)anilino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(R)-(4-methylphenyl)-phenylmethyl]-[2-[4-(morpholin-4-ium-4-ylmethyl)anilino]-2-oxoethyl]azanium
PubChem CID8641390
Molecular FormulaC27H33N3O2+2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name[(R)-(4-methylphenyl)-phenylmethyl]-[2-[4-(morpholin-4-ium-4-ylmethyl)anilino]-2-oxoethyl]azanium
SMILESCc1ccc([C@H]([NH2+]CC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)c2ccccc2)cc1
InChIInChI=1S/C27H31N3O2/c1-21-7-11-24(12-8-21)27(23-5-3-2-4-6-23)28-19-26(31)29-25-13-9-22(10-14-25)20-30-15-17-32-18-16-30/h2-14,27-28H,15-20H2,1H3,(H,29,31)/p+2/t27-/m1/s1
InChIKeyJMYVIROFLIHDEF-HHHXNRCGSA-P
XLogP1.70
TPSA59.38 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(R)-(4-methylphenyl)-phenylmethyl]-[2-[4-(morpholin-4-ium-4-ylmethyl)anilino]-2-oxoethyl]azanium with MolForge

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Related Compounds

[(R)-furan-2-yl(phenyl)methyl]-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium
CID 8756529
[2-(4-fluoroanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-phenylmethyl]azanium
CID 9392775
[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 8641765
[2-(4-cyanoanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-phenylmethyl]azanium
CID 9393047
[(1R)-2-methyl-1-phenylpropyl]-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium
CID 9133102
[2-(3,4-difluoroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9392634
[(R)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-(phenylcarbamoylamino)ethyl]azanium
CID 8641149
[(R)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9392931
[2-(3-acetylanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9392545
(2S)-N-(4-methylphenyl)-2-morpholin-4-ium-4-yl-2-phenylacetamide
CID 6991525
4-(morpholin-4-ium-4-ylmethyl)-N-(4-propan-2-ylphenyl)benzamide
CID 7500396
[2-(benzylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9392768

Frequently Asked Questions

What is the IUPAC name of [(R)-(4-methylphenyl)-phenylmethyl]-[2-[4-(morpholin-4-ium-4-ylmethyl)anilino]-2-oxoethyl]azanium?
The IUPAC name of [(R)-(4-methylphenyl)-phenylmethyl]-[2-[4-(morpholin-4-ium-4-ylmethyl)anilino]-2-oxoethyl]azanium (CID 8641390) is [(R)-(4-methylphenyl)-phenylmethyl]-[2-[4-(morpholin-4-ium-4-ylmethyl)anilino]-2-oxoethyl]azanium.
What is the SMILES notation for [(R)-(4-methylphenyl)-phenylmethyl]-[2-[4-(morpholin-4-ium-4-ylmethyl)anilino]-2-oxoethyl]azanium?
The canonical SMILES for [(R)-(4-methylphenyl)-phenylmethyl]-[2-[4-(morpholin-4-ium-4-ylmethyl)anilino]-2-oxoethyl]azanium is Cc1ccc([C@H]([NH2+]CC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)c2ccccc2)cc1.
What is the InChIKey of [(R)-(4-methylphenyl)-phenylmethyl]-[2-[4-(morpholin-4-ium-4-ylmethyl)anilino]-2-oxoethyl]azanium?
The InChIKey is JMYVIROFLIHDEF-HHHXNRCGSA-P. The full InChI is InChI=1S/C27H31N3O2/c1-21-7-11-24(12-8-21)27(23-5-3-2-4-6-23)28-19-26(31)29-25-13-9-22(10-14-25)20-30-15-17-32-18-16-30/h2-14,27-28H,15-20H2,1H3,(H,29,31)/p+2/t27-/m1/s1.
What are the key properties of [(R)-(4-methylphenyl)-phenylmethyl]-[2-[4-(morpholin-4-ium-4-ylmethyl)anilino]-2-oxoethyl]azanium?
[(R)-(4-methylphenyl)-phenylmethyl]-[2-[4-(morpholin-4-ium-4-ylmethyl)anilino]-2-oxoethyl]azanium has a molecular weight of 431.58 g/mol, XLogP of 1.70, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-(4-methylphenyl)-phenylmethyl]-[2-[4-(morpholin-4-ium-4-ylmethyl)anilino]-2-oxoethyl]azanium is sourced from PubChem (CID 8641390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).