formic acid;N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide

C22H34N4O4 — CID 171709600

IUPACformic acid;N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CC[C@@H](CC(=O)N2CCN(c3ccccc3C)CC2)N1C.O=CO
InChIInChI=1S/C21H32N4O2.CH2O2/c1-16-6-4-5-7-20(16)24-10-12-25(13-11-24)21(27)14-18-8-9-19(23(18)3)15-22-17(2)26;2-1-3/h4-7,18-19H,8-15H2,1-3H3,(H,22,26);1H,(H,2,3)/t18-,19+;/m0./s1
InChIKeyNQKPAOCVZCTDCP-GRTNUQQKSA-N
MW418.54 g/mol
LogP1.33
Rot. Bonds5

About formic acid;N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide

formic acid;N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide (PubChem CID 171709600) has the molecular formula C22H34N4O4 and a molecular weight of 418.54 g/mol. Its IUPAC name is formic acid;N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

Compound Nameformic acid;N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide
PubChem CID171709600
Molecular FormulaC22H34N4O4
Molecular Weight418.54 g/mol
Exact Mass418.26
IUPAC Nameformic acid;N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CC[C@@H](CC(=O)N2CCN(c3ccccc3C)CC2)N1C.O=CO
InChIInChI=1S/C21H32N4O2.CH2O2/c1-16-6-4-5-7-20(16)24-10-12-25(13-11-24)21(27)14-18-8-9-19(23(18)3)15-22-17(2)26;2-1-3/h4-7,18-19H,8-15H2,1-3H3,(H,22,26);1H,(H,2,3)/t18-,19+;/m0./s1
InChIKeyNQKPAOCVZCTDCP-GRTNUQQKSA-N
XLogP1.33
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide
CID 166623691
N-[[(2R,5S)-1-methyl-5-[2-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide
CID 166614963
2-(cyclopropylmethylamino)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 61254430
formic acid;N-[[(2R,5S)-5-[2-[6-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]acetamide
CID 171710571
2-cyclobutyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-oxoacetamide
CID 113097513
2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 4741212
(E)-N-[[(2S,5R)-1-methyl-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3-phenylprop-2-enamide
CID 165426080
N-[[(2R,5S)-1-methyl-5-[2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide
CID 166616159
3-(ethylamino)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 62834057
1-cyclopropyl-4-[4-(2-methylphenyl)piperazin-1-yl]butane-1,4-dione
CID 121449078
ethyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate
CID 113097511
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 110687151

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide?
The IUPAC name of formic acid;N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide (CID 171709600) is formic acid;N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide.
What is the SMILES notation for formic acid;N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide?
The canonical SMILES for formic acid;N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide is CC(=O)NC[C@H]1CC[C@@H](CC(=O)N2CCN(c3ccccc3C)CC2)N1C.O=CO.
What is the InChIKey of formic acid;N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide?
The InChIKey is NQKPAOCVZCTDCP-GRTNUQQKSA-N. The full InChI is InChI=1S/C21H32N4O2.CH2O2/c1-16-6-4-5-7-20(16)24-10-12-25(13-11-24)21(27)14-18-8-9-19(23(18)3)15-22-17(2)26;2-1-3/h4-7,18-19H,8-15H2,1-3H3,(H,22,26);1H,(H,2,3)/t18-,19+;/m0./s1.
What are the key properties of formic acid;N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide?
formic acid;N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide has a molecular weight of 418.54 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 171709600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).