(2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide;hydrochloride

C29H35ClN4O2 — CID 53248013

IUPAC(2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)[C@@H]1CCCN1C(=O)c1ccc(-c2nc(-c3cccc(CCC4CCCCC4)c3)co2)cc1
InChIInChI=1S/C29H34N4O2.ClH/c30-27(31)26-10-5-17-33(26)29(34)23-15-13-22(14-16-23)28-32-25(19-35-28)24-9-4-8-21(18-24)12-11-20-6-2-1-3-7-20;/h4,8-9,13-16,18-20,26H,1-3,5-7,10-12,17H2,(H3,30,31);1H/t26-;/m0./s1
InChIKeyLJJCBAJFIJWQEN-SNYZSRNZSA-N
MW507.08 g/mol
LogP6.48
Rot. Bonds7

About (2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide;hydrochloride

(2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide;hydrochloride (PubChem CID 53248013) has the molecular formula C29H35ClN4O2 and a molecular weight of 507.08 g/mol. Its IUPAC name is (2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide;hydrochloride
PubChem CID53248013
Molecular FormulaC29H35ClN4O2
Molecular Weight507.08 g/mol
Exact Mass506.24
IUPAC Name(2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)[C@@H]1CCCN1C(=O)c1ccc(-c2nc(-c3cccc(CCC4CCCCC4)c3)co2)cc1
InChIInChI=1S/C29H34N4O2.ClH/c30-27(31)26-10-5-17-33(26)29(34)23-15-13-22(14-16-23)28-32-25(19-35-28)24-9-4-8-21(18-24)12-11-20-6-2-1-3-7-20;/h4,8-9,13-16,18-20,26H,1-3,5-7,10-12,17H2,(H3,30,31);1H/t26-;/m0./s1
InChIKeyLJJCBAJFIJWQEN-SNYZSRNZSA-N
XLogP6.48
TPSA96.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.08
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide;hydrochloride?
The IUPAC name of (2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide;hydrochloride (CID 53248013) is (2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide;hydrochloride.
What is the SMILES notation for (2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide;hydrochloride?
The canonical SMILES for (2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)[C@@H]1CCCN1C(=O)c1ccc(-c2nc(-c3cccc(CCC4CCCCC4)c3)co2)cc1.
What is the InChIKey of (2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide;hydrochloride?
The InChIKey is LJJCBAJFIJWQEN-SNYZSRNZSA-N. The full InChI is InChI=1S/C29H34N4O2.ClH/c30-27(31)26-10-5-17-33(26)29(34)23-15-13-22(14-16-23)28-32-25(19-35-28)24-9-4-8-21(18-24)12-11-20-6-2-1-3-7-20;/h4,8-9,13-16,18-20,26H,1-3,5-7,10-12,17H2,(H3,30,31);1H/t26-;/m0./s1.
What are the key properties of (2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide;hydrochloride?
(2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide;hydrochloride has a molecular weight of 507.08 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[4-[3-(2-cyclohexylethyl)phenyl]-1,3-oxazol-2-yl]benzoyl]pyrrolidine-2-carboximidamide;hydrochloride is sourced from PubChem (CID 53248013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).