1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea

C19H29BrN4O — CID 52535572

IUPAC1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
SMILESO=C(NCCN1CCCCC1)NC[C@H]1CCN(c2cccc(Br)c2)C1
InChIInChI=1S/C19H29BrN4O/c20-17-5-4-6-18(13-17)24-11-7-16(15-24)14-22-19(25)21-8-12-23-9-2-1-3-10-23/h4-6,13,16H,1-3,7-12,14-15H2,(H2,21,22,25)/t16-/m1/s1
InChIKeyQWPSUPOANKZLBC-MRXNPFEDSA-N
MW409.37 g/mol
LogP3.06
Rot. Bonds6

About 1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea

1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea (PubChem CID 52535572) has the molecular formula C19H29BrN4O and a molecular weight of 409.37 g/mol. Its IUPAC name is 1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
PubChem CID52535572
Molecular FormulaC19H29BrN4O
Molecular Weight409.37 g/mol
Exact Mass408.15
IUPAC Name1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
SMILESO=C(NCCN1CCCCC1)NC[C@H]1CCN(c2cccc(Br)c2)C1
InChIInChI=1S/C19H29BrN4O/c20-17-5-4-6-18(13-17)24-11-7-16(15-24)14-22-19(25)21-8-12-23-9-2-1-3-10-23/h4-6,13,16H,1-3,7-12,14-15H2,(H2,21,22,25)/t16-/m1/s1
InChIKeyQWPSUPOANKZLBC-MRXNPFEDSA-N
XLogP3.06
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-hydroxyethyl)urea
CID 110904622
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-(cyclohexen-1-yl)ethyl]urea
CID 60583866
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 52535068
1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 51125795
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
N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide
CID 95159702
ethyl (3R)-3-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 97100239
(3S)-N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 98798412
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
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]urea
CID 124832010

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea?
The IUPAC name of 1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea (CID 52535572) is 1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea.
What is the SMILES notation for 1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea?
The canonical SMILES for 1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea is O=C(NCCN1CCCCC1)NC[C@H]1CCN(c2cccc(Br)c2)C1.
What is the InChIKey of 1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea?
The InChIKey is QWPSUPOANKZLBC-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H29BrN4O/c20-17-5-4-6-18(13-17)24-11-7-16(15-24)14-22-19(25)21-8-12-23-9-2-1-3-10-23/h4-6,13,16H,1-3,7-12,14-15H2,(H2,21,22,25)/t16-/m1/s1.
What are the key properties of 1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea?
1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea has a molecular weight of 409.37 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea is sourced from PubChem (CID 52535572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).