(3S,5R)-4-[(1-phenylcyclopropanecarbonyl)amino]adamantane-1-carboxamide

C21H26N2O2 — CID 11624224

IUPAC(3S,5R)-4-[(1-phenylcyclopropanecarbonyl)amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3C[C@H](C1)C(NC(=O)C1(c4ccccc4)CC1)[C@@H](C3)C2
InChIInChI=1S/C21H26N2O2/c22-18(24)20-10-13-8-14(11-20)17(15(9-13)12-20)23-19(25)21(6-7-21)16-4-2-1-3-5-16/h1-5,13-15,17H,6-12H2,(H2,22,24)(H,23,25)/t13?,14-,15+,17?,20?
InChIKeyNIIXHCGGSARLGY-UUDGIEBZSA-N
MW338.45 g/mol
LogP2.51
Rot. Bonds4

About (3S,5R)-4-[(1-phenylcyclopropanecarbonyl)amino]adamantane-1-carboxamide

(3S,5R)-4-[(1-phenylcyclopropanecarbonyl)amino]adamantane-1-carboxamide (PubChem CID 11624224) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (3S,5R)-4-[(1-phenylcyclopropanecarbonyl)amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name(3S,5R)-4-[(1-phenylcyclopropanecarbonyl)amino]adamantane-1-carboxamide
PubChem CID11624224
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(3S,5R)-4-[(1-phenylcyclopropanecarbonyl)amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3C[C@H](C1)C(NC(=O)C1(c4ccccc4)CC1)[C@@H](C3)C2
InChIInChI=1S/C21H26N2O2/c22-18(24)20-10-13-8-14(11-20)17(15(9-13)12-20)23-19(25)21(6-7-21)16-4-2-1-3-5-16/h1-5,13-15,17H,6-12H2,(H2,22,24)(H,23,25)/t13?,14-,15+,17?,20?
InChIKeyNIIXHCGGSARLGY-UUDGIEBZSA-N
XLogP2.51
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-4-[(1-phenylcyclopropanecarbonyl)amino]adamantane-1-carboxamide?
The IUPAC name of (3S,5R)-4-[(1-phenylcyclopropanecarbonyl)amino]adamantane-1-carboxamide (CID 11624224) is (3S,5R)-4-[(1-phenylcyclopropanecarbonyl)amino]adamantane-1-carboxamide.
What is the SMILES notation for (3S,5R)-4-[(1-phenylcyclopropanecarbonyl)amino]adamantane-1-carboxamide?
The canonical SMILES for (3S,5R)-4-[(1-phenylcyclopropanecarbonyl)amino]adamantane-1-carboxamide is NC(=O)C12CC3C[C@H](C1)C(NC(=O)C1(c4ccccc4)CC1)[C@@H](C3)C2.
What is the InChIKey of (3S,5R)-4-[(1-phenylcyclopropanecarbonyl)amino]adamantane-1-carboxamide?
The InChIKey is NIIXHCGGSARLGY-UUDGIEBZSA-N. The full InChI is InChI=1S/C21H26N2O2/c22-18(24)20-10-13-8-14(11-20)17(15(9-13)12-20)23-19(25)21(6-7-21)16-4-2-1-3-5-16/h1-5,13-15,17H,6-12H2,(H2,22,24)(H,23,25)/t13?,14-,15+,17?,20?.
What are the key properties of (3S,5R)-4-[(1-phenylcyclopropanecarbonyl)amino]adamantane-1-carboxamide?
(3S,5R)-4-[(1-phenylcyclopropanecarbonyl)amino]adamantane-1-carboxamide has a molecular weight of 338.45 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-4-[(1-phenylcyclopropanecarbonyl)amino]adamantane-1-carboxamide is sourced from PubChem (CID 11624224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).