1-heptan-2-yl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea

C20H33N3O2 — CID 60614251

IUPAC1-heptan-2-yl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
SMILESCCCCCC(C)NC(=O)NCC1CCN(c2ccccc2OC)C1
InChIInChI=1S/C20H33N3O2/c1-4-5-6-9-16(2)22-20(24)21-14-17-12-13-23(15-17)18-10-7-8-11-19(18)25-3/h7-8,10-11,16-17H,4-6,9,12-15H2,1-3H3,(H2,21,22,24)
InChIKeyCYQOOJLSDQDWMF-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.79
Rot. Bonds9

About 1-heptan-2-yl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea

1-heptan-2-yl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 60614251) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 1-heptan-2-yl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-heptan-2-yl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
PubChem CID60614251
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name1-heptan-2-yl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
SMILESCCCCCC(C)NC(=O)NCC1CCN(c2ccccc2OC)C1
InChIInChI=1S/C20H33N3O2/c1-4-5-6-9-16(2)22-20(24)21-14-17-12-13-23(15-17)18-10-7-8-11-19(18)25-3/h7-8,10-11,16-17H,4-6,9,12-15H2,1-3H3,(H2,21,22,24)
InChIKeyCYQOOJLSDQDWMF-UHFFFAOYSA-N
XLogP3.79
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 95141065
4-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]pentanamide;dihydrochloride
CID 120565194
3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 86962830
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-(methylamino)butanamide
CID 119870925
1-(3-methoxyphenyl)-3-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 52510079
2-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 119870921
1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylphenyl)urea
CID 125145752
2,5-dimethoxy-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 47091619
7-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]heptanamide
CID 119870913
3-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylpropanamide;dihydrochloride
CID 119953556
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 167810938
cis-(1R,3S)-3-amino-N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclopentane-1-carboxamide
CID 125135335

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-heptan-2-yl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea (CID 60614251) is 1-heptan-2-yl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-heptan-2-yl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-heptan-2-yl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea is CCCCCC(C)NC(=O)NCC1CCN(c2ccccc2OC)C1.
What is the InChIKey of 1-heptan-2-yl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is CYQOOJLSDQDWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-4-5-6-9-16(2)22-20(24)21-14-17-12-13-23(15-17)18-10-7-8-11-19(18)25-3/h7-8,10-11,16-17H,4-6,9,12-15H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-heptan-2-yl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea?
1-heptan-2-yl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 347.50 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 60614251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).