1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-1-methyl-3-[3-(5-methylimidazol-1-yl)propyl]urea

C22H34N6O3 — CID 166625698

IUPAC1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-1-methyl-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCOc1cc(N(C)C(=O)NCCCn2cncc2C)ccc1OCCN1CCNCC1
InChIInChI=1S/C22H34N6O3/c1-18-16-24-17-28(18)10-4-7-25-22(29)26(2)19-5-6-20(21(15-19)30-3)31-14-13-27-11-8-23-9-12-27/h5-6,15-17,23H,4,7-14H2,1-3H3,(H,25,29)
InChIKeyKHEBPTIOTOKLKK-UHFFFAOYSA-N
MW430.55 g/mol
LogP1.72
Rot. Bonds10

About 1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-1-methyl-3-[3-(5-methylimidazol-1-yl)propyl]urea

1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-1-methyl-3-[3-(5-methylimidazol-1-yl)propyl]urea (PubChem CID 166625698) has the molecular formula C22H34N6O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-1-methyl-3-[3-(5-methylimidazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-1-methyl-3-[3-(5-methylimidazol-1-yl)propyl]urea
PubChem CID166625698
Molecular FormulaC22H34N6O3
Molecular Weight430.55 g/mol
Exact Mass430.27
IUPAC Name1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-1-methyl-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCOc1cc(N(C)C(=O)NCCCn2cncc2C)ccc1OCCN1CCNCC1
InChIInChI=1S/C22H34N6O3/c1-18-16-24-17-28(18)10-4-7-25-22(29)26(2)19-5-6-20(21(15-19)30-3)31-14-13-27-11-8-23-9-12-27/h5-6,15-17,23H,4,7-14H2,1-3H3,(H,25,29)
InChIKeyKHEBPTIOTOKLKK-UHFFFAOYSA-N
XLogP1.72
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(Cyclopentylmethyl)-1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 162369621
1-(3,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)propyl]urea
CID 6539194
1-(3,4-Dimethoxyphenyl)-3-[3-(1h-Imidazol-1-Yl)propyl]thiourea
CID 6539196
1-(3,4-dimethoxyphenyl)-3-[4-(1H-imidazol-1-yl)butyl]thiourea
CID 6539198
1-((R)-3-(1H-imidazol-1-yl)-2-methylpropyl)-3-(3,4-dimethoxyphenyl)thiourea
CID 6539199
1-((S)-3-(1H-imidazol-1-yl)-2-methylpropyl)-3-(3,4-dimethoxyphenyl)thiourea
CID 6539200
Thioamide deriv. 85
CID 6539216
N~2~-{4-methoxy-3-[3-(pyrrolidin-1-yl)propoxy]phenyl}-N~4~,6-dimethylpyrimidine-2,4-diamine
CID 132021720
1-[3-Methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 137650020
1-[4-[4-(2-Amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 166626228
1-[4-[4-(2-Amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-cyclobutyl-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 166627484
1-[4-[4-(Dimethylamino)butoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea
CID 166631429

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-1-methyl-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The IUPAC name of 1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-1-methyl-3-[3-(5-methylimidazol-1-yl)propyl]urea (CID 166625698) is 1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-1-methyl-3-[3-(5-methylimidazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-1-methyl-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The canonical SMILES for 1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-1-methyl-3-[3-(5-methylimidazol-1-yl)propyl]urea is COc1cc(N(C)C(=O)NCCCn2cncc2C)ccc1OCCN1CCNCC1.
What is the InChIKey of 1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-1-methyl-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The InChIKey is KHEBPTIOTOKLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O3/c1-18-16-24-17-28(18)10-4-7-25-22(29)26(2)19-5-6-20(21(15-19)30-3)31-14-13-27-11-8-23-9-12-27/h5-6,15-17,23H,4,7-14H2,1-3H3,(H,25,29).
What are the key properties of 1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-1-methyl-3-[3-(5-methylimidazol-1-yl)propyl]urea?
1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-1-methyl-3-[3-(5-methylimidazol-1-yl)propyl]urea has a molecular weight of 430.55 g/mol, XLogP of 1.72, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-1-methyl-3-[3-(5-methylimidazol-1-yl)propyl]urea is sourced from PubChem (CID 166625698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).