[methyl-[3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropyl]carbamoyl] 3-phenylpropaneperoxoate

C21H25N3O5 — CID 23166538

IUPAC[methyl-[3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropyl]carbamoyl] 3-phenylpropaneperoxoate
SMILESCN(Cc1ccccn1)C(=O)CCN(C)C(=O)OOC(=O)CCc1ccccc1
InChIInChI=1S/C21H25N3O5/c1-23(15-13-19(25)24(2)16-18-10-6-7-14-22-18)21(27)29-28-20(26)12-11-17-8-4-3-5-9-17/h3-10,14H,11-13,15-16H2,1-2H3
InChIKeyLXIRQEHPWHAHES-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.59
Rot. Bonds8

About [methyl-[3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropyl]carbamoyl] 3-phenylpropaneperoxoate

[methyl-[3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropyl]carbamoyl] 3-phenylpropaneperoxoate (PubChem CID 23166538) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is [methyl-[3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropyl]carbamoyl] 3-phenylpropaneperoxoate.

Molecular Properties

Compound Name[methyl-[3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropyl]carbamoyl] 3-phenylpropaneperoxoate
PubChem CID23166538
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name[methyl-[3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropyl]carbamoyl] 3-phenylpropaneperoxoate
SMILESCN(Cc1ccccn1)C(=O)CCN(C)C(=O)OOC(=O)CCc1ccccc1
InChIInChI=1S/C21H25N3O5/c1-23(15-13-19(25)24(2)16-18-10-6-7-14-22-18)21(27)29-28-20(26)12-11-17-8-4-3-5-9-17/h3-10,14H,11-13,15-16H2,1-2H3
InChIKeyLXIRQEHPWHAHES-UHFFFAOYSA-N
XLogP2.59
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl(3-phenylpropanoylperoxycarbonyl)amino]propanoic acid
CID 57097020
[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl] 3-phenylpropaneperoxoate
CID 57072344
4-chloro-N-methyl-N-(pyridin-2-ylmethyl)butanamide
CID 63309527
5-chloro-N-methyl-N-(pyridin-2-ylmethyl)pentanamide
CID 43565136
4-ethoxy-N-methyl-N-(pyridin-2-ylmethyl)butanamide
CID 86824151
ethyl 3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropanoate
CID 115138599
2,2-dimethyl-4-[methyl(pyridin-2-ylmethyl)amino]-4-oxobutanoic acid
CID 65302187
[methyl-(3-morpholin-4-yl-3-oxopropyl)carbamoyl] 3-phenylpropaneperoxoate
CID 57083909
N-methyl-3-[methylsulfonyl(pyridin-2-ylmethyl)amino]-N-(2-pyridin-4-ylethyl)propanamide
CID 113139775
phenyl N-methyl-N-(2-pyridin-2-ylethyl)carbamate
CID 60681158
N-benzyl-N-methyl-2-pyridin-2-ylethanamine;oxalic acid
CID 17384893
[methyl-[3-(morpholin-4-ylamino)-3-oxopropyl]carbamoyl] 3-phenylpropaneperoxoate
CID 57067194

Frequently Asked Questions

What is the IUPAC name of [methyl-[3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropyl]carbamoyl] 3-phenylpropaneperoxoate?
The IUPAC name of [methyl-[3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropyl]carbamoyl] 3-phenylpropaneperoxoate (CID 23166538) is [methyl-[3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropyl]carbamoyl] 3-phenylpropaneperoxoate.
What is the SMILES notation for [methyl-[3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropyl]carbamoyl] 3-phenylpropaneperoxoate?
The canonical SMILES for [methyl-[3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropyl]carbamoyl] 3-phenylpropaneperoxoate is CN(Cc1ccccn1)C(=O)CCN(C)C(=O)OOC(=O)CCc1ccccc1.
What is the InChIKey of [methyl-[3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropyl]carbamoyl] 3-phenylpropaneperoxoate?
The InChIKey is LXIRQEHPWHAHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-23(15-13-19(25)24(2)16-18-10-6-7-14-22-18)21(27)29-28-20(26)12-11-17-8-4-3-5-9-17/h3-10,14H,11-13,15-16H2,1-2H3.
What are the key properties of [methyl-[3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropyl]carbamoyl] 3-phenylpropaneperoxoate?
[methyl-[3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropyl]carbamoyl] 3-phenylpropaneperoxoate has a molecular weight of 399.45 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropyl]carbamoyl] 3-phenylpropaneperoxoate is sourced from PubChem (CID 23166538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).