1-[(6-chloro-3-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea

C22H26ClN5O3 — CID 155533886

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCOc1ccc(N(Cc2ccc(Cl)nc2)C(=O)NCCCn2cncc2C)cc1OC
InChIInChI=1S/C22H26ClN5O3/c1-16-12-24-15-27(16)10-4-9-25-22(29)28(14-17-5-8-21(23)26-13-17)18-6-7-19(30-2)20(11-18)31-3/h5-8,11-13,15H,4,9-10,14H2,1-3H3,(H,25,29)
InChIKeyZXMOCISIPLLRFJ-UHFFFAOYSA-N
MW443.94 g/mol
LogP4.06
Rot. Bonds9

About 1-[(6-chloro-3-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea

1-[(6-chloro-3-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea (PubChem CID 155533886) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
PubChem CID155533886
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCOc1ccc(N(Cc2ccc(Cl)nc2)C(=O)NCCCn2cncc2C)cc1OC
InChIInChI=1S/C22H26ClN5O3/c1-16-12-24-15-27(16)10-4-9-25-22(29)28(14-17-5-8-21(23)26-13-17)18-6-7-19(30-2)20(11-18)31-3/h5-8,11-13,15H,4,9-10,14H2,1-3H3,(H,25,29)
InChIKeyZXMOCISIPLLRFJ-UHFFFAOYSA-N
XLogP4.06
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea (CID 155533886) is 1-[(6-chloro-3-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea is COc1ccc(N(Cc2ccc(Cl)nc2)C(=O)NCCCn2cncc2C)cc1OC.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The InChIKey is ZXMOCISIPLLRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-16-12-24-15-27(16)10-4-9-25-22(29)28(14-17-5-8-21(23)26-13-17)18-6-7-19(30-2)20(11-18)31-3/h5-8,11-13,15H,4,9-10,14H2,1-3H3,(H,25,29).
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea?
1-[(6-chloro-3-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea has a molecular weight of 443.94 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea is sourced from PubChem (CID 155533886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).