1-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea

C20H25ClN4O — CID 1242036

IUPAC1-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea
SMILESO=C(NCCN1CCN(Cc2ccccc2Cl)CC1)Nc1ccccc1
InChIInChI=1S/C20H25ClN4O/c21-19-9-5-4-6-17(19)16-25-14-12-24(13-15-25)11-10-22-20(26)23-18-7-2-1-3-8-18/h1-9H,10-16H2,(H2,22,23,26)
InChIKeyYJVDVBFGCVOWAN-UHFFFAOYSA-N
MW372.90 g/mol
LogP3.28
Rot. Bonds6

About 1-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea

1-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea (PubChem CID 1242036) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is 1-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea
PubChem CID1242036
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Name1-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea
SMILESO=C(NCCN1CCN(Cc2ccccc2Cl)CC1)Nc1ccccc1
InChIInChI=1S/C20H25ClN4O/c21-19-9-5-4-6-17(19)16-25-14-12-24(13-15-25)11-10-22-20(26)23-18-7-2-1-3-8-18/h1-9H,10-16H2,(H2,22,23,26)
InChIKeyYJVDVBFGCVOWAN-UHFFFAOYSA-N
XLogP3.28
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea?
The IUPAC name of 1-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea (CID 1242036) is 1-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea?
The canonical SMILES for 1-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea is O=C(NCCN1CCN(Cc2ccccc2Cl)CC1)Nc1ccccc1.
What is the InChIKey of 1-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea?
The InChIKey is YJVDVBFGCVOWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O/c21-19-9-5-4-6-17(19)16-25-14-12-24(13-15-25)11-10-22-20(26)23-18-7-2-1-3-8-18/h1-9H,10-16H2,(H2,22,23,26).
What are the key properties of 1-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea?
1-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea has a molecular weight of 372.90 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea is sourced from PubChem (CID 1242036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).