1-butyl-3-[[2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]urea

C18H29N3O2 — CID 75371863

IUPAC1-butyl-3-[[2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]urea
SMILESCCCCNC(=O)NCC1CCN(C)C1c1ccc(OC)cc1
InChIInChI=1S/C18H29N3O2/c1-4-5-11-19-18(22)20-13-15-10-12-21(2)17(15)14-6-8-16(23-3)9-7-14/h6-9,15,17H,4-5,10-13H2,1-3H3,(H2,19,20,22)
InChIKeyVZJKFCQWFKVXEA-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.79
Rot. Bonds7

About 1-butyl-3-[[2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]urea

1-butyl-3-[[2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]urea (PubChem CID 75371863) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-butyl-3-[[2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-butyl-3-[[2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]urea
PubChem CID75371863
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name1-butyl-3-[[2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]urea
SMILESCCCCNC(=O)NCC1CCN(C)C1c1ccc(OC)cc1
InChIInChI=1S/C18H29N3O2/c1-4-5-11-19-18(22)20-13-15-10-12-21(2)17(15)14-6-8-16(23-3)9-7-14/h6-9,15,17H,4-5,10-13H2,1-3H3,(H2,19,20,22)
InChIKeyVZJKFCQWFKVXEA-UHFFFAOYSA-N
XLogP2.79
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.79
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

[(2S,3R)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 91647555
N-[4-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methylamino]-4-oxobutyl]benzamide
CID 86954895
2-ethylsulfonyl-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]benzamide
CID 86954891
N-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]piperidine-4-carboxamide
CID 124687962
[(2R,3S)-2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl 4-ethoxybutanoate
CID 124739109
N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-4-methylsulfinylbenzamide
CID 86958503
1-(4-methoxyphenyl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]pyrazole-3-carboxamide
CID 86954875
2-(4-fluorophenyl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 86955004
3-(4-fluorophenyl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]propanamide
CID 86954890
4-acetyl-3-ethyl-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-5-methyl-1H-pyrrole-2-carboxamide
CID 86954989
N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-4-methyl-3-nitrobenzamide
CID 86955076
1-(3-butoxypropyl)-3-[(4-methoxyphenyl)methyl]urea
CID 108868142

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-butyl-3-[[2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]urea (CID 75371863) is 1-butyl-3-[[2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-butyl-3-[[2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-butyl-3-[[2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]urea is CCCCNC(=O)NCC1CCN(C)C1c1ccc(OC)cc1.
What is the InChIKey of 1-butyl-3-[[2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]urea?
The InChIKey is VZJKFCQWFKVXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-4-5-11-19-18(22)20-13-15-10-12-21(2)17(15)14-6-8-16(23-3)9-7-14/h6-9,15,17H,4-5,10-13H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-butyl-3-[[2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]urea?
1-butyl-3-[[2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]urea has a molecular weight of 319.45 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[2-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 75371863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).