1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(2-pyridin-2-ylethyl)urea

C20H26N4O — CID 129429082

IUPAC1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(2-pyridin-2-ylethyl)urea
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)NCCc1ccccn1
InChIInChI=1S/C20H26N4O/c1-16-13-24(14-17-7-3-2-4-8-17)15-19(16)23-20(25)22-12-10-18-9-5-6-11-21-18/h2-9,11,16,19H,10,12-15H2,1H3,(H2,22,23,25)/t16-,19-/m1/s1
InChIKeyPYOAAGCICJEATM-VQIMIIECSA-N
MW338.46 g/mol
LogP2.44
Rot. Bonds6

About 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(2-pyridin-2-ylethyl)urea

1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(2-pyridin-2-ylethyl)urea (PubChem CID 129429082) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(2-pyridin-2-ylethyl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(2-pyridin-2-ylethyl)urea
PubChem CID129429082
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(2-pyridin-2-ylethyl)urea
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)NCCc1ccccn1
InChIInChI=1S/C20H26N4O/c1-16-13-24(14-17-7-3-2-4-8-17)15-19(16)23-20(25)22-12-10-18-9-5-6-11-21-18/h2-9,11,16,19H,10,12-15H2,1H3,(H2,22,23,25)/t16-,19-/m1/s1
InChIKeyPYOAAGCICJEATM-VQIMIIECSA-N
XLogP2.44
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(2-pyridin-2-ylethyl)urea
CID 129429081
1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 129446266
1-(1-benzyl-4-methylpyrrolidin-3-yl)-3-(2-imidazol-1-ylethyl)urea
CID 75478257
N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide
CID 131228607
4-[[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
CID 122010099
1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea
CID 99855312
1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea
CID 129446372
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)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]-3-phenylurea
CID 95629029
(3S,4S)-1-benzyl-4-(4-fluorobenzoyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 171667068
1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 99108818

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(2-pyridin-2-ylethyl)urea?
The IUPAC name of 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(2-pyridin-2-ylethyl)urea (CID 129429082) is 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(2-pyridin-2-ylethyl)urea.
What is the SMILES notation for 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(2-pyridin-2-ylethyl)urea?
The canonical SMILES for 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(2-pyridin-2-ylethyl)urea is C[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)NCCc1ccccn1.
What is the InChIKey of 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(2-pyridin-2-ylethyl)urea?
The InChIKey is PYOAAGCICJEATM-VQIMIIECSA-N. The full InChI is InChI=1S/C20H26N4O/c1-16-13-24(14-17-7-3-2-4-8-17)15-19(16)23-20(25)22-12-10-18-9-5-6-11-21-18/h2-9,11,16,19H,10,12-15H2,1H3,(H2,22,23,25)/t16-,19-/m1/s1.
What are the key properties of 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(2-pyridin-2-ylethyl)urea?
1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(2-pyridin-2-ylethyl)urea has a molecular weight of 338.46 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(2-pyridin-2-ylethyl)urea is sourced from PubChem (CID 129429082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).