[(1R)-1-(4-chlorophenyl)ethyl]-[2-[[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]azanium

C23H32ClN3O2+2 — CID 8637239

IUPAC[(1R)-1-(4-chlorophenyl)ethyl]-[2-[[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]azanium
SMILESC[C@H](NC(=O)C[NH2+][C@H](C)c1ccc(Cl)cc1)[C@@H](c1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C23H30ClN3O2/c1-17(19-8-10-21(24)11-9-19)25-16-22(28)26-18(2)23(20-6-4-3-5-7-20)27-12-14-29-15-13-27/h3-11,17-18,23,25H,12-16H2,1-2H3,(H,26,28)/p+2/t17-,18+,23+/m1/s1
InChIKeyVHNGAOYVUNSGJV-STSQHVNTSA-P
MW417.98 g/mol
LogP1.13
Rot. Bonds8

About [(1R)-1-(4-chlorophenyl)ethyl]-[2-[[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]azanium

[(1R)-1-(4-chlorophenyl)ethyl]-[2-[[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]azanium (PubChem CID 8637239) has the molecular formula C23H32ClN3O2+2 and a molecular weight of 417.98 g/mol. Its IUPAC name is [(1R)-1-(4-chlorophenyl)ethyl]-[2-[[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(4-chlorophenyl)ethyl]-[2-[[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]azanium
PubChem CID8637239
Molecular FormulaC23H32ClN3O2+2
Molecular Weight417.98 g/mol
Exact Mass417.22
IUPAC Name[(1R)-1-(4-chlorophenyl)ethyl]-[2-[[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]azanium
SMILESC[C@H](NC(=O)C[NH2+][C@H](C)c1ccc(Cl)cc1)[C@@H](c1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C23H30ClN3O2/c1-17(19-8-10-21(24)11-9-19)25-16-22(28)26-18(2)23(20-6-4-3-5-7-20)27-12-14-29-15-13-27/h3-11,17-18,23,25H,12-16H2,1-2H3,(H,26,28)/p+2/t17-,18+,23+/m1/s1
InChIKeyVHNGAOYVUNSGJV-STSQHVNTSA-P
XLogP1.13
TPSA59.38 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(1R)-1-(4-chlorophenyl)ethyl]-[2-[[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

4-chloro-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]benzamide
CID 2328030
2-cyclopentyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide
CID 2510636
2-(4-methylpiperidin-1-ium-1-yl)-N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide
CID 8558211
1-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-phenylurea
CID 2325919
2-(2,4-difluorophenyl)sulfanyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide
CID 8771179
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]azanium
CID 9335122
2-(4-methoxyphenyl)sulfanyl-N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]acetamide
CID 8908519
N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]-3-phenylpropanethioamide
CID 2326065
ethyl 1-[2-[[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8772993
1-(3-chloro-4-fluorophenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8696323
5-methyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiophene-2-carboxamide
CID 2510659
5-methyl-N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiophene-2-carboxamide
CID 2510663

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-chlorophenyl)ethyl]-[2-[[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]azanium?
The IUPAC name of [(1R)-1-(4-chlorophenyl)ethyl]-[2-[[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]azanium (CID 8637239) is [(1R)-1-(4-chlorophenyl)ethyl]-[2-[[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]azanium.
What is the SMILES notation for [(1R)-1-(4-chlorophenyl)ethyl]-[2-[[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]azanium?
The canonical SMILES for [(1R)-1-(4-chlorophenyl)ethyl]-[2-[[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]azanium is C[C@H](NC(=O)C[NH2+][C@H](C)c1ccc(Cl)cc1)[C@@H](c1ccccc1)[NH+]1CCOCC1.
What is the InChIKey of [(1R)-1-(4-chlorophenyl)ethyl]-[2-[[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]azanium?
The InChIKey is VHNGAOYVUNSGJV-STSQHVNTSA-P. The full InChI is InChI=1S/C23H30ClN3O2/c1-17(19-8-10-21(24)11-9-19)25-16-22(28)26-18(2)23(20-6-4-3-5-7-20)27-12-14-29-15-13-27/h3-11,17-18,23,25H,12-16H2,1-2H3,(H,26,28)/p+2/t17-,18+,23+/m1/s1.
What are the key properties of [(1R)-1-(4-chlorophenyl)ethyl]-[2-[[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]azanium?
[(1R)-1-(4-chlorophenyl)ethyl]-[2-[[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]azanium has a molecular weight of 417.98 g/mol, XLogP of 1.13, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-chlorophenyl)ethyl]-[2-[[(1R,2S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]amino]-2-oxoethyl]azanium is sourced from PubChem (CID 8637239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).