3-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea

C16H25N3O2 — CID 98889493

IUPAC3-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea
SMILESC[C@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)N(C)CCO
InChIInChI=1S/C16H25N3O2/c1-13-10-19(11-14-6-4-3-5-7-14)12-15(13)17-16(21)18(2)8-9-20/h3-7,13,15,20H,8-12H2,1-2H3,(H,17,21)/t13-,15+/m0/s1
InChIKeyINYQCPPIBGEEFN-DZGCQCFKSA-N
MW291.39 g/mol
LogP1.14
Rot. Bonds5

About 3-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea

3-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea (PubChem CID 98889493) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea.

Molecular Properties

Compound Name3-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea
PubChem CID98889493
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name3-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea
SMILESC[C@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)N(C)CCO
InChIInChI=1S/C16H25N3O2/c1-13-10-19(11-14-6-4-3-5-7-14)12-15(13)17-16(21)18(2)8-9-20/h3-7,13,15,20H,8-12H2,1-2H3,(H,17,21)/t13-,15+/m0/s1
InChIKeyINYQCPPIBGEEFN-DZGCQCFKSA-N
XLogP1.14
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide
CID 131228607
N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]cyclopent-3-ene-1-carboxamide
CID 129429508
N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]cyclopent-3-ene-1-carboxamide
CID 129429507
1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 99108818
1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea
CID 129446372
cis-(1S,3R)-3-[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066110
1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)urea
CID 124738956
N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]oxane-4-carboxamide
CID 124829531
N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]thiadiazole-4-carboxamide
CID 129429409
(1S,5S)-N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 129429562
4-[[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
CID 122010099
[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid
CID 137369868

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea?
The IUPAC name of 3-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea (CID 98889493) is 3-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea.
What is the SMILES notation for 3-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea?
The canonical SMILES for 3-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea is C[C@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)N(C)CCO.
What is the InChIKey of 3-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea?
The InChIKey is INYQCPPIBGEEFN-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13-10-19(11-14-6-4-3-5-7-14)12-15(13)17-16(21)18(2)8-9-20/h3-7,13,15,20H,8-12H2,1-2H3,(H,17,21)/t13-,15+/m0/s1.
What are the key properties of 3-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea?
3-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea has a molecular weight of 291.39 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea is sourced from PubChem (CID 98889493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).