(3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(methylcarbamoyl)adamantane-1-carboxamide

C23H30ClN3O4 — CID 23646493

IUPAC(3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(methylcarbamoyl)adamantane-1-carboxamide
SMILESCNC(=O)NC(=O)C12CC3CC(C1)C(NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@H](C3)C2
InChIInChI=1S/C23H30ClN3O4/c1-22(2,31-17-6-4-16(24)5-7-17)19(28)26-18-14-8-13-9-15(18)12-23(10-13,11-14)20(29)27-21(30)25-3/h4-7,13-15,18H,8-12H2,1-3H3,(H,26,28)(H2,25,27,29,30)/t13?,14-,15?,18?,23?/m1/s1
InChIKeyRJTGWEXIFPHKQR-JOTGZPPTSA-N
MW447.96 g/mol
LogP3.26
Rot. Bonds5

About (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(methylcarbamoyl)adamantane-1-carboxamide

(3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(methylcarbamoyl)adamantane-1-carboxamide (PubChem CID 23646493) has the molecular formula C23H30ClN3O4 and a molecular weight of 447.96 g/mol. Its IUPAC name is (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(methylcarbamoyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(methylcarbamoyl)adamantane-1-carboxamide
PubChem CID23646493
Molecular FormulaC23H30ClN3O4
Molecular Weight447.96 g/mol
Exact Mass447.19
IUPAC Name(3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(methylcarbamoyl)adamantane-1-carboxamide
SMILESCNC(=O)NC(=O)C12CC3CC(C1)C(NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@H](C3)C2
InChIInChI=1S/C23H30ClN3O4/c1-22(2,31-17-6-4-16(24)5-7-17)19(28)26-18-14-8-13-9-15(18)12-23(10-13,11-14)20(29)27-21(30)25-3/h4-7,13-15,18H,8-12H2,1-3H3,(H,26,28)(H2,25,27,29,30)/t13?,14-,15?,18?,23?/m1/s1
InChIKeyRJTGWEXIFPHKQR-JOTGZPPTSA-N
XLogP3.26
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(methylcarbamoyl)adamantane-1-carboxamide?
The IUPAC name of (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(methylcarbamoyl)adamantane-1-carboxamide (CID 23646493) is (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(methylcarbamoyl)adamantane-1-carboxamide.
What is the SMILES notation for (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(methylcarbamoyl)adamantane-1-carboxamide?
The canonical SMILES for (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(methylcarbamoyl)adamantane-1-carboxamide is CNC(=O)NC(=O)C12CC3CC(C1)C(NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@H](C3)C2.
What is the InChIKey of (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(methylcarbamoyl)adamantane-1-carboxamide?
The InChIKey is RJTGWEXIFPHKQR-JOTGZPPTSA-N. The full InChI is InChI=1S/C23H30ClN3O4/c1-22(2,31-17-6-4-16(24)5-7-17)19(28)26-18-14-8-13-9-15(18)12-23(10-13,11-14)20(29)27-21(30)25-3/h4-7,13-15,18H,8-12H2,1-3H3,(H,26,28)(H2,25,27,29,30)/t13?,14-,15?,18?,23?/m1/s1.
What are the key properties of (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(methylcarbamoyl)adamantane-1-carboxamide?
(3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(methylcarbamoyl)adamantane-1-carboxamide has a molecular weight of 447.96 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(methylcarbamoyl)adamantane-1-carboxamide is sourced from PubChem (CID 23646493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).