1,1-dimethyl-3-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]urea

C15H23N3O — CID 110640390

IUPAC1,1-dimethyl-3-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]urea
SMILESCc1ccc(N2CCC(CNC(=O)N(C)C)C2)cc1
InChIInChI=1S/C15H23N3O/c1-12-4-6-14(7-5-12)18-9-8-13(11-18)10-16-15(19)17(2)3/h4-7,13H,8-11H2,1-3H3,(H,16,19)
InChIKeyATGXMGIZEJRMQA-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.09
Rot. Bonds3

About 1,1-dimethyl-3-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]urea

1,1-dimethyl-3-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 110640390) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 1,1-dimethyl-3-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]urea
PubChem CID110640390
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name1,1-dimethyl-3-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]urea
SMILESCc1ccc(N2CCC(CNC(=O)N(C)C)C2)cc1
InChIInChI=1S/C15H23N3O/c1-12-4-6-14(7-5-12)18-9-8-13(11-18)10-16-15(19)17(2)3/h4-7,13H,8-11H2,1-3H3,(H,16,19)
InChIKeyATGXMGIZEJRMQA-UHFFFAOYSA-N
XLogP2.09
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 110640547
2-methoxy-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110413741
3-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]-1,1-diethylurea
CID 110414411
1-methyl-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]imidazole-4-carboxamide
CID 125172091
1-(4-methylphenyl)-6-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 55678752
N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 125175762
2-[(4-methylphenyl)methylsulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
CID 55621850
2-amino-2-(4-methylphenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide;dihydrochloride
CID 120669772
2-[1-(4-methylphenyl)pyrrolidin-3-yl]ethanol
CID 117028445
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640530
N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]propanamide
CID 94799317
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-2-ethylbutanamide
CID 110640634

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1,1-dimethyl-3-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]urea (CID 110640390) is 1,1-dimethyl-3-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]urea is Cc1ccc(N2CCC(CNC(=O)N(C)C)C2)cc1.
What is the InChIKey of 1,1-dimethyl-3-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is ATGXMGIZEJRMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-12-4-6-14(7-5-12)18-9-8-13(11-18)10-16-15(19)17(2)3/h4-7,13H,8-11H2,1-3H3,(H,16,19).
What are the key properties of 1,1-dimethyl-3-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]urea?
1,1-dimethyl-3-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 261.37 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 110640390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).