[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium

C25H35ClNO2+ — CID 7460581

IUPAC[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
SMILESCOc1ccccc1[C@]1(CC[NH2+][C@@H](C)c2ccc(Cl)cc2)CCO[C@H](C(C)C)C1
InChIInChI=1S/C25H34ClNO2/c1-18(2)24-17-25(14-16-29-24,22-7-5-6-8-23(22)28-4)13-15-27-19(3)20-9-11-21(26)12-10-20/h5-12,18-19,24,27H,13-17H2,1-4H3/p+1/t19-,24-,25+/m0/s1
InChIKeyDZYXLXFXKIWHKF-PNTFMKQHSA-O
MW417.01 g/mol
LogP5.14
Rot. Bonds8

About [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium

[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium (PubChem CID 7460581) has the molecular formula C25H35ClNO2+ and a molecular weight of 417.01 g/mol. Its IUPAC name is [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
PubChem CID7460581
Molecular FormulaC25H35ClNO2+
Molecular Weight417.01 g/mol
Exact Mass416.24
IUPAC Name[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
SMILESCOc1ccccc1[C@]1(CC[NH2+][C@@H](C)c2ccc(Cl)cc2)CCO[C@H](C(C)C)C1
InChIInChI=1S/C25H34ClNO2/c1-18(2)24-17-25(14-16-29-24,22-7-5-6-8-23(22)28-4)13-15-27-19(3)20-9-11-21(26)12-10-20/h5-12,18-19,24,27H,13-17H2,1-4H3/p+1/t19-,24-,25+/m0/s1
InChIKeyDZYXLXFXKIWHKF-PNTFMKQHSA-O
XLogP5.14
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.01
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium?
The IUPAC name of [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium (CID 7460581) is [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium.
What is the SMILES notation for [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium?
The canonical SMILES for [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium is COc1ccccc1[C@]1(CC[NH2+][C@@H](C)c2ccc(Cl)cc2)CCO[C@H](C(C)C)C1.
What is the InChIKey of [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium?
The InChIKey is DZYXLXFXKIWHKF-PNTFMKQHSA-O. The full InChI is InChI=1S/C25H34ClNO2/c1-18(2)24-17-25(14-16-29-24,22-7-5-6-8-23(22)28-4)13-15-27-19(3)20-9-11-21(26)12-10-20/h5-12,18-19,24,27H,13-17H2,1-4H3/p+1/t19-,24-,25+/m0/s1.
What are the key properties of [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium?
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium has a molecular weight of 417.01 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium is sourced from PubChem (CID 7460581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).