1-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-indolizin-2-ylurea

C24H30ClN5O2 — CID 141135456

IUPAC1-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-indolizin-2-ylurea
SMILESCOc1c(Cl)cccc1N1CCN(CCCCN(C(N)=O)c2cc3ccccn3c2)CC1
InChIInChI=1S/C24H30ClN5O2/c1-32-23-21(25)8-6-9-22(23)28-15-13-27(14-16-28)10-4-5-12-30(24(26)31)20-17-19-7-2-3-11-29(19)18-20/h2-3,6-9,11,17-18H,4-5,10,12-16H2,1H3,(H2,26,31)
InChIKeyOPHNSEKJYVFEQP-UHFFFAOYSA-N
MW455.99 g/mol
LogP4.09
Rot. Bonds8

About 1-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-indolizin-2-ylurea

1-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-indolizin-2-ylurea (PubChem CID 141135456) has the molecular formula C24H30ClN5O2 and a molecular weight of 455.99 g/mol. Its IUPAC name is 1-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-indolizin-2-ylurea.

Molecular Properties

Compound Name1-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-indolizin-2-ylurea
PubChem CID141135456
Molecular FormulaC24H30ClN5O2
Molecular Weight455.99 g/mol
Exact Mass455.21
IUPAC Name1-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-indolizin-2-ylurea
SMILESCOc1c(Cl)cccc1N1CCN(CCCCN(C(N)=O)c2cc3ccccn3c2)CC1
InChIInChI=1S/C24H30ClN5O2/c1-32-23-21(25)8-6-9-22(23)28-15-13-27(14-16-28)10-4-5-12-30(24(26)31)20-17-19-7-2-3-11-29(19)18-20/h2-3,6-9,11,17-18H,4-5,10,12-16H2,1H3,(H2,26,31)
InChIKeyOPHNSEKJYVFEQP-UHFFFAOYSA-N
XLogP4.09
TPSA66.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-indolizin-2-ylurea?
The IUPAC name of 1-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-indolizin-2-ylurea (CID 141135456) is 1-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-indolizin-2-ylurea.
What is the SMILES notation for 1-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-indolizin-2-ylurea?
The canonical SMILES for 1-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-indolizin-2-ylurea is COc1c(Cl)cccc1N1CCN(CCCCN(C(N)=O)c2cc3ccccn3c2)CC1.
What is the InChIKey of 1-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-indolizin-2-ylurea?
The InChIKey is OPHNSEKJYVFEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O2/c1-32-23-21(25)8-6-9-22(23)28-15-13-27(14-16-28)10-4-5-12-30(24(26)31)20-17-19-7-2-3-11-29(19)18-20/h2-3,6-9,11,17-18H,4-5,10,12-16H2,1H3,(H2,26,31).
What are the key properties of 1-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-indolizin-2-ylurea?
1-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-indolizin-2-ylurea has a molecular weight of 455.99 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-indolizin-2-ylurea is sourced from PubChem (CID 141135456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).