1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-(cyclohexen-1-yl)ethyl]urea

C20H28BrN3O — CID 60583866

IUPAC1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-(cyclohexen-1-yl)ethyl]urea
SMILESO=C(NCCC1=CCCCC1)NCC1CCN(c2cccc(Br)c2)C1
InChIInChI=1S/C20H28BrN3O/c21-18-7-4-8-19(13-18)24-12-10-17(15-24)14-23-20(25)22-11-9-16-5-2-1-3-6-16/h4-5,7-8,13,17H,1-3,6,9-12,14-15H2,(H2,22,23,25)
InChIKeyKFYPEVAEDMBHSF-UHFFFAOYSA-N
MW406.37 g/mol
LogP4.47
Rot. Bonds6

About 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-(cyclohexen-1-yl)ethyl]urea

1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-(cyclohexen-1-yl)ethyl]urea (PubChem CID 60583866) has the molecular formula C20H28BrN3O and a molecular weight of 406.37 g/mol. Its IUPAC name is 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-(cyclohexen-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-(cyclohexen-1-yl)ethyl]urea
PubChem CID60583866
Molecular FormulaC20H28BrN3O
Molecular Weight406.37 g/mol
Exact Mass405.14
IUPAC Name1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-(cyclohexen-1-yl)ethyl]urea
SMILESO=C(NCCC1=CCCCC1)NCC1CCN(c2cccc(Br)c2)C1
InChIInChI=1S/C20H28BrN3O/c21-18-7-4-8-19(13-18)24-12-10-17(15-24)14-23-20(25)22-11-9-16-5-2-1-3-6-16/h4-5,7-8,13,17H,1-3,6,9-12,14-15H2,(H2,22,23,25)
InChIKeyKFYPEVAEDMBHSF-UHFFFAOYSA-N
XLogP4.47
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-hydroxyethyl)urea
CID 110904622
1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 52535572
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(3-methylbutan-2-yl)urea
CID 60583748
1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]urea
CID 95149723
5-amino-N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methylbenzamide
CID 120645355
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-propylguanidine
CID 111226302
N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide
CID 95159702
(3S)-N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 98798412
ethyl (3R)-3-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 97100239
N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]morpholine-2-carboxamide
CID 119864049
1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 20827758
2-[1-(3-bromophenyl)pyrrolidin-3-yl]ethanol
CID 83981690

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-(cyclohexen-1-yl)ethyl]urea?
The IUPAC name of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-(cyclohexen-1-yl)ethyl]urea (CID 60583866) is 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-(cyclohexen-1-yl)ethyl]urea.
What is the SMILES notation for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-(cyclohexen-1-yl)ethyl]urea?
The canonical SMILES for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-(cyclohexen-1-yl)ethyl]urea is O=C(NCCC1=CCCCC1)NCC1CCN(c2cccc(Br)c2)C1.
What is the InChIKey of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-(cyclohexen-1-yl)ethyl]urea?
The InChIKey is KFYPEVAEDMBHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN3O/c21-18-7-4-8-19(13-18)24-12-10-17(15-24)14-23-20(25)22-11-9-16-5-2-1-3-6-16/h4-5,7-8,13,17H,1-3,6,9-12,14-15H2,(H2,22,23,25).
What are the key properties of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-(cyclohexen-1-yl)ethyl]urea?
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-(cyclohexen-1-yl)ethyl]urea has a molecular weight of 406.37 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-(cyclohexen-1-yl)ethyl]urea is sourced from PubChem (CID 60583866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).