N-methyl-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide

C21H31N3O3 — CID 24817644

IUPACN-methyl-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide
SMILESCc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)CC1CCOCC1
InChIInChI=1S/C21H31N3O3/c1-16-5-3-4-6-18(16)15-24-10-9-22-21(26)19(24)13-20(25)23(2)14-17-7-11-27-12-8-17/h3-6,17,19H,7-15H2,1-2H3,(H,22,26)
InChIKeyHKDCIZIPUQLJRR-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.57
Rot. Bonds6

About N-methyl-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide

N-methyl-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide (PubChem CID 24817644) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-methyl-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide
PubChem CID24817644
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC NameN-methyl-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide
SMILESCc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)CC1CCOCC1
InChIInChI=1S/C21H31N3O3/c1-16-5-3-4-6-18(16)15-24-10-9-22-21(26)19(24)13-20(25)23(2)14-17-7-11-27-12-8-17/h3-6,17,19H,7-15H2,1-2H3,(H,22,26)
InChIKeyHKDCIZIPUQLJRR-UHFFFAOYSA-N
XLogP1.57
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide?
The IUPAC name of N-methyl-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide (CID 24817644) is N-methyl-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide.
What is the SMILES notation for N-methyl-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide?
The canonical SMILES for N-methyl-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide is Cc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)CC1CCOCC1.
What is the InChIKey of N-methyl-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide?
The InChIKey is HKDCIZIPUQLJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-16-5-3-4-6-18(16)15-24-10-9-22-21(26)19(24)13-20(25)23(2)14-17-7-11-27-12-8-17/h3-6,17,19H,7-15H2,1-2H3,(H,22,26).
What are the key properties of N-methyl-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide?
N-methyl-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 373.50 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 24817644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).