1-[6-[3-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-ylurea

C25H31N3O3 — CID 172669246

IUPAC1-[6-[3-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1CCOc2ccc(-c3cccc(C(=O)N4CCCCC4)c3)cc21
InChIInChI=1S/C25H31N3O3/c1-17(2)26-25(30)27-22-11-14-31-23-10-9-19(16-21(22)23)18-7-6-8-20(15-18)24(29)28-12-4-3-5-13-28/h6-10,15-17,22H,3-5,11-14H2,1-2H3,(H2,26,27,30)
InChIKeyMLQBGRQAOZIREH-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.51
Rot. Bonds4

About 1-[6-[3-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-ylurea

1-[6-[3-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-ylurea (PubChem CID 172669246) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[6-[3-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[6-[3-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-ylurea
PubChem CID172669246
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name1-[6-[3-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1CCOc2ccc(-c3cccc(C(=O)N4CCCCC4)c3)cc21
InChIInChI=1S/C25H31N3O3/c1-17(2)26-25(30)27-22-11-14-31-23-10-9-19(16-21(22)23)18-7-6-8-20(15-18)24(29)28-12-4-3-5-13-28/h6-10,15-17,22H,3-5,11-14H2,1-2H3,(H2,26,27,30)
InChIKeyMLQBGRQAOZIREH-UHFFFAOYSA-N
XLogP4.51
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-[3-(4-methylphenyl)phenyl]methanone
CID 126484488
[3-(3-methylpiperidine-1-carbonyl)phenyl]-piperidin-1-ylmethanone
CID 109052035
azepan-1-yl-[3-(3,4-dimethylphenyl)phenyl]methanone
CID 126484493
N-(3,4-dihydro-2H-chromen-4-yl)-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 46404128
3-[3-(azepane-1-carbonyl)phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 46334254
2-(3,4-dihydro-2H-chromen-4-ylcarbamoylamino)propanoic acid
CID 55063461
azepan-1-yl-[3-(3-fluoro-4-methylphenyl)phenyl]methanone
CID 126484495
3-(4-methylpiperidine-1-carbonyl)-N-propan-2-ylbenzamide
CID 109050480
N-[6-(1-hydroxyethyl)-3,4-dihydro-2H-chromen-4-yl]benzamide
CID 82174716
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
[3-(3-hydroxyphenyl)phenyl]-pyrrolidin-1-ylmethanone
CID 53218719
3-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 71189662

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[6-[3-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-ylurea (CID 172669246) is 1-[6-[3-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[6-[3-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[6-[3-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-ylurea is CC(C)NC(=O)NC1CCOc2ccc(-c3cccc(C(=O)N4CCCCC4)c3)cc21.
What is the InChIKey of 1-[6-[3-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-ylurea?
The InChIKey is MLQBGRQAOZIREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-17(2)26-25(30)27-22-11-14-31-23-10-9-19(16-21(22)23)18-7-6-8-20(15-18)24(29)28-12-4-3-5-13-28/h6-10,15-17,22H,3-5,11-14H2,1-2H3,(H2,26,27,30).
What are the key properties of 1-[6-[3-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-ylurea?
1-[6-[3-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-ylurea has a molecular weight of 421.54 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(piperidine-1-carbonyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]-3-propan-2-ylurea is sourced from PubChem (CID 172669246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).