4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-N-(2,2-dimethylpropyl)piperazine-1-carboxamide

C21H31N3O3 — CID 110813111

IUPAC4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-N-(2,2-dimethylpropyl)piperazine-1-carboxamide
SMILESCC(C)(C)CNC(=O)N1CCN(C(=O)Cc2ccc3c(c2)CCCO3)CC1
InChIInChI=1S/C21H31N3O3/c1-21(2,3)15-22-20(26)24-10-8-23(9-11-24)19(25)14-16-6-7-18-17(13-16)5-4-12-27-18/h6-7,13H,4-5,8-12,14-15H2,1-3H3,(H,22,26)
InChIKeyUQBFAPYMCLMPMH-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.45
Rot. Bonds3

About 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-N-(2,2-dimethylpropyl)piperazine-1-carboxamide

4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-N-(2,2-dimethylpropyl)piperazine-1-carboxamide (PubChem CID 110813111) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-N-(2,2-dimethylpropyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-N-(2,2-dimethylpropyl)piperazine-1-carboxamide
PubChem CID110813111
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-N-(2,2-dimethylpropyl)piperazine-1-carboxamide
SMILESCC(C)(C)CNC(=O)N1CCN(C(=O)Cc2ccc3c(c2)CCCO3)CC1
InChIInChI=1S/C21H31N3O3/c1-21(2,3)15-22-20(26)24-10-8-23(9-11-24)19(25)14-16-6-7-18-17(13-16)5-4-12-27-18/h6-7,13H,4-5,8-12,14-15H2,1-3H3,(H,22,26)
InChIKeyUQBFAPYMCLMPMH-UHFFFAOYSA-N
XLogP2.45
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dihydro-2H-chromene-6-carbonyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110813648
1-[4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806382
ethyl 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]piperazine-1-carboxylate
CID 110771148
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801585
2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110815910
2-(3,4-dihydro-2H-chromen-6-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110771138
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 110801709
1-(1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 96669750
2-(3,4-dihydro-2H-chromen-6-yl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110771158
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 110807578
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806404
4-[2-(4-chlorophenyl)acetyl]-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110811576

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-N-(2,2-dimethylpropyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-N-(2,2-dimethylpropyl)piperazine-1-carboxamide (CID 110813111) is 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-N-(2,2-dimethylpropyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-N-(2,2-dimethylpropyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-N-(2,2-dimethylpropyl)piperazine-1-carboxamide is CC(C)(C)CNC(=O)N1CCN(C(=O)Cc2ccc3c(c2)CCCO3)CC1.
What is the InChIKey of 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-N-(2,2-dimethylpropyl)piperazine-1-carboxamide?
The InChIKey is UQBFAPYMCLMPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-21(2,3)15-22-20(26)24-10-8-23(9-11-24)19(25)14-16-6-7-18-17(13-16)5-4-12-27-18/h6-7,13H,4-5,8-12,14-15H2,1-3H3,(H,22,26).
What are the key properties of 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-N-(2,2-dimethylpropyl)piperazine-1-carboxamide?
4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-N-(2,2-dimethylpropyl)piperazine-1-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-N-(2,2-dimethylpropyl)piperazine-1-carboxamide is sourced from PubChem (CID 110813111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).