1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea

C18H27N3O2 — CID 94553767

IUPAC1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea
SMILESCCCN1CC[C@@H](CNC(=O)N[C@@H]2CCOc3ccccc32)C1
InChIInChI=1S/C18H27N3O2/c1-2-9-21-10-7-14(13-21)12-19-18(22)20-16-8-11-23-17-6-4-3-5-15(16)17/h3-6,14,16H,2,7-13H2,1H3,(H2,19,20,22)/t14-,16+/m0/s1
InChIKeyBWAOXLKDYTZITL-GOEBONIOSA-N
MW317.43 g/mol
LogP2.54
Rot. Bonds5

About 1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea

1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea (PubChem CID 94553767) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea
PubChem CID94553767
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea
SMILESCCCN1CC[C@@H](CNC(=O)N[C@@H]2CCOc3ccccc32)C1
InChIInChI=1S/C18H27N3O2/c1-2-9-21-10-7-14(13-21)12-19-18(22)20-16-8-11-23-17-6-4-3-5-15(16)17/h3-6,14,16H,2,7-13H2,1H3,(H2,19,20,22)/t14-,16+/m0/s1
InChIKeyBWAOXLKDYTZITL-GOEBONIOSA-N
XLogP2.54
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea (CID 94553767) is 1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea is CCCN1CC[C@@H](CNC(=O)N[C@@H]2CCOc3ccccc32)C1.
What is the InChIKey of 1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea?
The InChIKey is BWAOXLKDYTZITL-GOEBONIOSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-2-9-21-10-7-14(13-21)12-19-18(22)20-16-8-11-23-17-6-4-3-5-15(16)17/h3-6,14,16H,2,7-13H2,1H3,(H2,19,20,22)/t14-,16+/m0/s1.
What are the key properties of 1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea?
1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea has a molecular weight of 317.43 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 94553767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).