[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

C22H29NO4 — CID 42891227

IUPAC[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCc1ccc(CN(C)C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)cc1
InChIInChI=1S/C22H29NO4/c1-15-3-5-16(6-4-15)12-23(2)19(24)13-27-20(25)21-8-17-7-18(9-21)11-22(26,10-17)14-21/h3-6,17-18,26H,7-14H2,1-2H3
InChIKeyPPPUPFCXAZKVHC-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.83
Rot. Bonds5

About [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 42891227) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID42891227
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCc1ccc(CN(C)C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)cc1
InChIInChI=1S/C22H29NO4/c1-15-3-5-16(6-4-15)12-23(2)19(24)13-27-20(25)21-8-17-7-18(9-21)11-22(26,10-17)14-21/h3-6,17-18,26H,7-14H2,1-2H3
InChIKeyPPPUPFCXAZKVHC-UHFFFAOYSA-N
XLogP2.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (CID 42891227) is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is Cc1ccc(CN(C)C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)cc1.
What is the InChIKey of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is PPPUPFCXAZKVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-15-3-5-16(6-4-15)12-23(2)19(24)13-27-20(25)21-8-17-7-18(9-21)11-22(26,10-17)14-21/h3-6,17-18,26H,7-14H2,1-2H3.
What are the key properties of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 42891227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).