1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-[3-(oxan-4-yl)phenyl]urea

C21H33N3O2 — CID 131962343

IUPAC1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-[3-(oxan-4-yl)phenyl]urea
SMILESCC(C)(C)N1CCC(CNC(=O)Nc2cccc(C3CCOCC3)c2)C1
InChIInChI=1S/C21H33N3O2/c1-21(2,3)24-10-7-16(15-24)14-22-20(25)23-19-6-4-5-18(13-19)17-8-11-26-12-9-17/h4-6,13,16-17H,7-12,14-15H2,1-3H3,(H2,22,23,25)
InChIKeyLKTDUTVGQSREQP-UHFFFAOYSA-N
MW359.51 g/mol
LogP3.82
Rot. Bonds4

About 1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-[3-(oxan-4-yl)phenyl]urea

1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-[3-(oxan-4-yl)phenyl]urea (PubChem CID 131962343) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-[3-(oxan-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-[3-(oxan-4-yl)phenyl]urea
PubChem CID131962343
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-[3-(oxan-4-yl)phenyl]urea
SMILESCC(C)(C)N1CCC(CNC(=O)Nc2cccc(C3CCOCC3)c2)C1
InChIInChI=1S/C21H33N3O2/c1-21(2,3)24-10-7-16(15-24)14-22-20(25)23-19-6-4-5-18(13-19)17-8-11-26-12-9-17/h4-6,13,16-17H,7-12,14-15H2,1-3H3,(H2,22,23,25)
InChIKeyLKTDUTVGQSREQP-UHFFFAOYSA-N
XLogP3.82
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-[3-(oxan-4-yl)phenyl]urea?
The IUPAC name of 1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-[3-(oxan-4-yl)phenyl]urea (CID 131962343) is 1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-[3-(oxan-4-yl)phenyl]urea.
What is the SMILES notation for 1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-[3-(oxan-4-yl)phenyl]urea?
The canonical SMILES for 1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-[3-(oxan-4-yl)phenyl]urea is CC(C)(C)N1CCC(CNC(=O)Nc2cccc(C3CCOCC3)c2)C1.
What is the InChIKey of 1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-[3-(oxan-4-yl)phenyl]urea?
The InChIKey is LKTDUTVGQSREQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-21(2,3)24-10-7-16(15-24)14-22-20(25)23-19-6-4-5-18(13-19)17-8-11-26-12-9-17/h4-6,13,16-17H,7-12,14-15H2,1-3H3,(H2,22,23,25).
What are the key properties of 1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-[3-(oxan-4-yl)phenyl]urea?
1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-[3-(oxan-4-yl)phenyl]urea has a molecular weight of 359.51 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-[3-(oxan-4-yl)phenyl]urea is sourced from PubChem (CID 131962343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).