methyl N-[(2-hydroxy-2-pentylheptanoyl)amino]-N-phenylcarbamate

C20H32N2O4 — CID 4589586

IUPACmethyl N-[(2-hydroxy-2-pentylheptanoyl)amino]-N-phenylcarbamate
SMILESCCCCCC(O)(CCCCC)C(=O)NN(C(=O)OC)c1ccccc1
InChIInChI=1S/C20H32N2O4/c1-4-6-11-15-20(25,16-12-7-5-2)18(23)21-22(19(24)26-3)17-13-9-8-10-14-17/h8-10,13-14,25H,4-7,11-12,15-16H2,1-3H3,(H,21,23)
InChIKeyICDSRUIKGMZYJN-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.18
Rot. Bonds10

About methyl N-[(2-hydroxy-2-pentylheptanoyl)amino]-N-phenylcarbamate

methyl N-[(2-hydroxy-2-pentylheptanoyl)amino]-N-phenylcarbamate (PubChem CID 4589586) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is methyl N-[(2-hydroxy-2-pentylheptanoyl)amino]-N-phenylcarbamate.

Molecular Properties

Compound Namemethyl N-[(2-hydroxy-2-pentylheptanoyl)amino]-N-phenylcarbamate
PubChem CID4589586
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Namemethyl N-[(2-hydroxy-2-pentylheptanoyl)amino]-N-phenylcarbamate
SMILESCCCCCC(O)(CCCCC)C(=O)NN(C(=O)OC)c1ccccc1
InChIInChI=1S/C20H32N2O4/c1-4-6-11-15-20(25,16-12-7-5-2)18(23)21-22(19(24)26-3)17-13-9-8-10-14-17/h8-10,13-14,25H,4-7,11-12,15-16H2,1-3H3,(H,21,23)
InChIKeyICDSRUIKGMZYJN-UHFFFAOYSA-N
XLogP4.18
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2-hydroxy-2-pentylheptanoyl)amino]-N-phenylcarbamate?
The IUPAC name of methyl N-[(2-hydroxy-2-pentylheptanoyl)amino]-N-phenylcarbamate (CID 4589586) is methyl N-[(2-hydroxy-2-pentylheptanoyl)amino]-N-phenylcarbamate.
What is the SMILES notation for methyl N-[(2-hydroxy-2-pentylheptanoyl)amino]-N-phenylcarbamate?
The canonical SMILES for methyl N-[(2-hydroxy-2-pentylheptanoyl)amino]-N-phenylcarbamate is CCCCCC(O)(CCCCC)C(=O)NN(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl N-[(2-hydroxy-2-pentylheptanoyl)amino]-N-phenylcarbamate?
The InChIKey is ICDSRUIKGMZYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-4-6-11-15-20(25,16-12-7-5-2)18(23)21-22(19(24)26-3)17-13-9-8-10-14-17/h8-10,13-14,25H,4-7,11-12,15-16H2,1-3H3,(H,21,23).
What are the key properties of methyl N-[(2-hydroxy-2-pentylheptanoyl)amino]-N-phenylcarbamate?
methyl N-[(2-hydroxy-2-pentylheptanoyl)amino]-N-phenylcarbamate has a molecular weight of 364.49 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2-hydroxy-2-pentylheptanoyl)amino]-N-phenylcarbamate is sourced from PubChem (CID 4589586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).