1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]urea

C20H31N3O2 — CID 125437787

IUPAC1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]urea
SMILESCN(CC[C@H](O)c1ccccc1)C(=O)NCC1(CN2CCCC2)CC1
InChIInChI=1S/C20H31N3O2/c1-22(14-9-18(24)17-7-3-2-4-8-17)19(25)21-15-20(10-11-20)16-23-12-5-6-13-23/h2-4,7-8,18,24H,5-6,9-16H2,1H3,(H,21,25)/t18-/m0/s1
InChIKeyUISOAXGCTRZBIM-SFHVURJKSA-N
MW345.49 g/mol
LogP2.63
Rot. Bonds8

About 1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]urea

1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]urea (PubChem CID 125437787) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]urea
PubChem CID125437787
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]urea
SMILESCN(CC[C@H](O)c1ccccc1)C(=O)NCC1(CN2CCCC2)CC1
InChIInChI=1S/C20H31N3O2/c1-22(14-9-18(24)17-7-3-2-4-8-17)19(25)21-15-20(10-11-20)16-23-12-5-6-13-23/h2-4,7-8,18,24H,5-6,9-16H2,1H3,(H,21,25)/t18-/m0/s1
InChIKeyUISOAXGCTRZBIM-SFHVURJKSA-N
XLogP2.63
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]urea?
The IUPAC name of 1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]urea (CID 125437787) is 1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]urea.
What is the SMILES notation for 1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]urea?
The canonical SMILES for 1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]urea is CN(CC[C@H](O)c1ccccc1)C(=O)NCC1(CN2CCCC2)CC1.
What is the InChIKey of 1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]urea?
The InChIKey is UISOAXGCTRZBIM-SFHVURJKSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-22(14-9-18(24)17-7-3-2-4-8-17)19(25)21-15-20(10-11-20)16-23-12-5-6-13-23/h2-4,7-8,18,24H,5-6,9-16H2,1H3,(H,21,25)/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]urea?
1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]urea has a molecular weight of 345.49 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxy-3-phenylpropyl]-1-methyl-3-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]urea is sourced from PubChem (CID 125437787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).