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

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

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Related Compounds

3-(oxolan-3-ylmethylcarbamoylamino)benzoic acid
CID 55118965
2-methoxy-N-[3-(oxan-4-ylmethylcarbamoylamino)phenyl]acetamide
CID 118763767
1-(2-bromo-3-fluoro-6-methylphenyl)-3-[(1-tert-butylpyrrolidin-3-yl)methyl]urea
CID 154764121
1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea
CID 126821088
1-(3-methylphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]urea
CID 41256618
1-[(1-cyclopentylpyrrolidin-3-yl)methyl]-3-(3-methylphenyl)urea
CID 23609402
N-tert-butyl-3-[[1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoylamino]benzamide
CID 71854692
1-[3-(1-hydroxyethyl)phenyl]-3-(oxolan-3-ylmethyl)urea
CID 62824753
N,N-dimethyl-3-[3-(oxan-4-ylmethylcarbamoylamino)phenyl]propanamide
CID 118775293
1-[[1-(2-amino-2-methylpropyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 120848105
1-(3-cyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]urea
CID 51106201
2-[3-(oxolan-3-ylmethylcarbamoylamino)phenoxy]acetic acid
CID 62822807

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).