1-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea

C22H30N6O — CID 166181043

IUPAC1-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
SMILESO=C(NCCN1CCN(c2ccccc2)CC1)NC1CCN(c2ccccn2)C1
InChIInChI=1S/C22H30N6O/c29-22(25-19-9-12-28(18-19)21-8-4-5-10-23-21)24-11-13-26-14-16-27(17-15-26)20-6-2-1-3-7-20/h1-8,10,19H,9,11-18H2,(H2,24,25,29)
InChIKeyMAIZNASVQIBZDJ-UHFFFAOYSA-N
MW394.52 g/mol
LogP1.78
Rot. Bonds6

About 1-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea

1-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea (PubChem CID 166181043) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea.

Molecular Properties

Compound Name1-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
PubChem CID166181043
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name1-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
SMILESO=C(NCCN1CCN(c2ccccc2)CC1)NC1CCN(c2ccccn2)C1
InChIInChI=1S/C22H30N6O/c29-22(25-19-9-12-28(18-19)21-8-4-5-10-23-21)24-11-13-26-14-16-27(17-15-26)20-6-2-1-3-7-20/h1-8,10,19H,9,11-18H2,(H2,24,25,29)
InChIKeyMAIZNASVQIBZDJ-UHFFFAOYSA-N
XLogP1.78
TPSA63.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-phenylethyl)-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 90621427
1-(3-methylsulfanylpropyl)-3-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]urea
CID 97240988
2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamic acid
CID 69019671
N-[2-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoylamino]ethyl]-1H-pyrazole-5-carboxamide
CID 166205676
N-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]benzamide
CID 99697085
1-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 124612268
ethane;1-methyl-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 91102074
1-(3-hydroxybutyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 111337198
1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-(1-phenylpiperidin-3-yl)urea
CID 167871591
N'-cyclohexyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]oxamide
CID 42268287
1-(4-chlorophenyl)-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 90621421
1-(2-phenylpyrimidin-5-yl)-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 126772803

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea?
The IUPAC name of 1-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea (CID 166181043) is 1-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea.
What is the SMILES notation for 1-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea?
The canonical SMILES for 1-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea is O=C(NCCN1CCN(c2ccccc2)CC1)NC1CCN(c2ccccn2)C1.
What is the InChIKey of 1-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea?
The InChIKey is MAIZNASVQIBZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c29-22(25-19-9-12-28(18-19)21-8-4-5-10-23-21)24-11-13-26-14-16-27(17-15-26)20-6-2-1-3-7-20/h1-8,10,19H,9,11-18H2,(H2,24,25,29).
What are the key properties of 1-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea?
1-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea has a molecular weight of 394.52 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea is sourced from PubChem (CID 166181043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).