3-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea

C22H30N4O — CID 126434110

IUPAC3-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea
SMILESCc1cnccc1CN(C)C(=O)NCC[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H30N4O/c1-18-14-23-11-9-21(18)17-25(2)22(27)24-12-8-20-10-13-26(16-20)15-19-6-4-3-5-7-19/h3-7,9,11,14,20H,8,10,12-13,15-17H2,1-2H3,(H,24,27)/t20-/m1/s1
InChIKeyIOJUBBTYIFTTIN-HXUWFJFHSA-N
MW366.51 g/mol
LogP3.44
Rot. Bonds7

About 3-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea

3-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea (PubChem CID 126434110) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 3-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea.

Molecular Properties

Compound Name3-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea
PubChem CID126434110
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name3-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea
SMILESCc1cnccc1CN(C)C(=O)NCC[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H30N4O/c1-18-14-23-11-9-21(18)17-25(2)22(27)24-12-8-20-10-13-26(16-20)15-19-6-4-3-5-7-19/h3-7,9,11,14,20H,8,10,12-13,15-17H2,1-2H3,(H,24,27)/t20-/m1/s1
InChIKeyIOJUBBTYIFTTIN-HXUWFJFHSA-N
XLogP3.44
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1-methyl-1-(2-pyridin-2-ylethyl)urea
CID 126448355
3-methyl-N-[2-[(3R)-1-(pyridin-3-ylmethyl)piperidin-3-yl]ethyl]pyridine-4-carboxamide
CID 95229690
tert-butyl N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]carbamate
CID 97170435
N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-2-cyclopentylacetamide
CID 124753121
N-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide
CID 99937090
N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
CID 136948026
N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-4,4,4-trifluorobutanamide
CID 124758221
4-benzyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]piperazine-1-carboximidamide
CID 109400703
N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-3,5-difluoropyridine-2-carboxamide
CID 125165434
1-(1-benzylpiperidin-3-yl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109405215
1-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-3-(6-methoxy-3-pyridinyl)urea
CID 125157500
1-[2-(1-benzylpyrrolidin-3-yl)ethyl]-3-(6-methoxy-3-pyridinyl)urea
CID 118770726

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea?
The IUPAC name of 3-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea (CID 126434110) is 3-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea.
What is the SMILES notation for 3-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea?
The canonical SMILES for 3-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea is Cc1cnccc1CN(C)C(=O)NCC[C@@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of 3-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea?
The InChIKey is IOJUBBTYIFTTIN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H30N4O/c1-18-14-23-11-9-21(18)17-25(2)22(27)24-12-8-20-10-13-26(16-20)15-19-6-4-3-5-7-19/h3-7,9,11,14,20H,8,10,12-13,15-17H2,1-2H3,(H,24,27)/t20-/m1/s1.
What are the key properties of 3-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea?
3-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea has a molecular weight of 366.51 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-1-methyl-1-[(3-methyl-4-pyridinyl)methyl]urea is sourced from PubChem (CID 126434110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).