(1,3-dimethyl-4-phenylazepan-4-yl) propanoate;[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] propanoate

C34H50N2O4 — CID 70147210

IUPAC(1,3-dimethyl-4-phenylazepan-4-yl) propanoate;[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] propanoate
SMILESCCC(=O)OC1(c2ccccc2)CCCN(C)CC1C.CCC(=O)O[C@@]1(c2ccccc2)C[C@H](C)N(C)C[C@H]1C
InChIInChI=1S/2C17H25NO2/c1-5-16(19)20-17(15-9-7-6-8-10-15)11-14(3)18(4)12-13(17)2;1-4-16(19)20-17(15-9-6-5-7-10-15)11-8-12-18(3)13-14(17)2/h6-10,13-14H,5,11-12H2,1-4H3;5-7,9-10,14H,4,8,11-13H2,1-3H3/t13-,14+,17+;/m1./s1
InChIKeyBFFCMVHBEVPXHU-RECIXLKMSA-N
MW550.78 g/mol
LogP6.39
Rot. Bonds6

About (1,3-dimethyl-4-phenylazepan-4-yl) propanoate;[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] propanoate

(1,3-dimethyl-4-phenylazepan-4-yl) propanoate;[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] propanoate (PubChem CID 70147210) has the molecular formula C34H50N2O4 and a molecular weight of 550.78 g/mol. Its IUPAC name is (1,3-dimethyl-4-phenylazepan-4-yl) propanoate;[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] propanoate.

Molecular Properties

Compound Name(1,3-dimethyl-4-phenylazepan-4-yl) propanoate;[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] propanoate
PubChem CID70147210
Molecular FormulaC34H50N2O4
Molecular Weight550.78 g/mol
Exact Mass550.38
IUPAC Name(1,3-dimethyl-4-phenylazepan-4-yl) propanoate;[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] propanoate
SMILESCCC(=O)OC1(c2ccccc2)CCCN(C)CC1C.CCC(=O)O[C@@]1(c2ccccc2)C[C@H](C)N(C)C[C@H]1C
InChIInChI=1S/2C17H25NO2/c1-5-16(19)20-17(15-9-7-6-8-10-15)11-14(3)18(4)12-13(17)2;1-4-16(19)20-17(15-9-6-5-7-10-15)11-8-12-18(3)13-14(17)2/h6-10,13-14H,5,11-12H2,1-4H3;5-7,9-10,14H,4,8,11-13H2,1-3H3/t13-,14+,17+;/m1./s1
InChIKeyBFFCMVHBEVPXHU-RECIXLKMSA-N
XLogP6.39
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.78
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-4-phenylazepan-4-yl) propanoate;[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] propanoate?
The IUPAC name of (1,3-dimethyl-4-phenylazepan-4-yl) propanoate;[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] propanoate (CID 70147210) is (1,3-dimethyl-4-phenylazepan-4-yl) propanoate;[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] propanoate.
What is the SMILES notation for (1,3-dimethyl-4-phenylazepan-4-yl) propanoate;[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] propanoate?
The canonical SMILES for (1,3-dimethyl-4-phenylazepan-4-yl) propanoate;[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] propanoate is CCC(=O)OC1(c2ccccc2)CCCN(C)CC1C.CCC(=O)O[C@@]1(c2ccccc2)C[C@H](C)N(C)C[C@H]1C.
What is the InChIKey of (1,3-dimethyl-4-phenylazepan-4-yl) propanoate;[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] propanoate?
The InChIKey is BFFCMVHBEVPXHU-RECIXLKMSA-N. The full InChI is InChI=1S/2C17H25NO2/c1-5-16(19)20-17(15-9-7-6-8-10-15)11-14(3)18(4)12-13(17)2;1-4-16(19)20-17(15-9-6-5-7-10-15)11-8-12-18(3)13-14(17)2/h6-10,13-14H,5,11-12H2,1-4H3;5-7,9-10,14H,4,8,11-13H2,1-3H3/t13-,14+,17+;/m1./s1.
What are the key properties of (1,3-dimethyl-4-phenylazepan-4-yl) propanoate;[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] propanoate?
(1,3-dimethyl-4-phenylazepan-4-yl) propanoate;[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] propanoate has a molecular weight of 550.78 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-4-phenylazepan-4-yl) propanoate;[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] propanoate is sourced from PubChem (CID 70147210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).