[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indolizin-4-ium-2-yl]urea

C24H32N5O2+ — CID 87747847

IUPAC[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indolizin-4-ium-2-yl]urea
SMILESCOc1ccccc1N1CCN(CCCC[N+]23C=CC=CC2=CC(NC(N)=O)=C3)CC1
InChIInChI=1S/C24H31N5O2/c1-31-23-10-3-2-9-22(23)28-14-12-27(13-15-28)11-5-7-17-29-16-6-4-8-21(29)18-20(19-29)26-24(25)30/h2-4,6,8-10,16,18-19H,5,7,11-15,17H2,1H3,(H2-,25,26,30)/p+1
InChIKeyPAWBDHRROQAMIH-UHFFFAOYSA-O
MW422.55 g/mol
LogP2.90
Rot. Bonds8

About [4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indolizin-4-ium-2-yl]urea

[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indolizin-4-ium-2-yl]urea (PubChem CID 87747847) has the molecular formula C24H32N5O2+ and a molecular weight of 422.55 g/mol. Its IUPAC name is [4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indolizin-4-ium-2-yl]urea.

Molecular Properties

Compound Name[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indolizin-4-ium-2-yl]urea
PubChem CID87747847
Molecular FormulaC24H32N5O2+
Molecular Weight422.55 g/mol
Exact Mass422.26
IUPAC Name[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indolizin-4-ium-2-yl]urea
SMILESCOc1ccccc1N1CCN(CCCC[N+]23C=CC=CC2=CC(NC(N)=O)=C3)CC1
InChIInChI=1S/C24H31N5O2/c1-31-23-10-3-2-9-22(23)28-14-12-27(13-15-28)11-5-7-17-29-16-6-4-8-21(29)18-20(19-29)26-24(25)30/h2-4,6,8-10,16,18-19H,5,7,11-15,17H2,1H3,(H2-,25,26,30)/p+1
InChIKeyPAWBDHRROQAMIH-UHFFFAOYSA-O
XLogP2.90
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indolizin-4-ium-1-yl]urea
CID 87747471
3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 10849160
[5-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanoyl]-2-methylsulfinylphenyl]urea
CID 3063186
[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]imidazo[4,5-b]pyridin-2-yl]urea
CID 69452906
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
1-(2-bromophenyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea
CID 23609325
N'-(2-chlorophenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
CID 42268915
N'-(2,3-dimethylphenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42389708
8-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-8-ium
CID 91276324
2-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]aniline
CID 22458185
N-(3,5-dimethoxyphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 1149684
1-(4-hydroxyphenyl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one
CID 11825129

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indolizin-4-ium-2-yl]urea?
The IUPAC name of [4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indolizin-4-ium-2-yl]urea (CID 87747847) is [4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indolizin-4-ium-2-yl]urea.
What is the SMILES notation for [4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indolizin-4-ium-2-yl]urea?
The canonical SMILES for [4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indolizin-4-ium-2-yl]urea is COc1ccccc1N1CCN(CCCC[N+]23C=CC=CC2=CC(NC(N)=O)=C3)CC1.
What is the InChIKey of [4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indolizin-4-ium-2-yl]urea?
The InChIKey is PAWBDHRROQAMIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31N5O2/c1-31-23-10-3-2-9-22(23)28-14-12-27(13-15-28)11-5-7-17-29-16-6-4-8-21(29)18-20(19-29)26-24(25)30/h2-4,6,8-10,16,18-19H,5,7,11-15,17H2,1H3,(H2-,25,26,30)/p+1.
What are the key properties of [4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indolizin-4-ium-2-yl]urea?
[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indolizin-4-ium-2-yl]urea has a molecular weight of 422.55 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]indolizin-4-ium-2-yl]urea is sourced from PubChem (CID 87747847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).