3-[2-[[4-(4-chloro-2-pyridinyl)-2-methylphenyl]methoxy]-3-methylphenyl]-1-diazenyl-1-methylurea

C22H22ClN5O2 — CID 163767560

IUPAC3-[2-[[4-(4-chloro-2-pyridinyl)-2-methylphenyl]methoxy]-3-methylphenyl]-1-diazenyl-1-methylurea
SMILES[H]/N=N/N(C)C(=O)Nc1cccc(C)c1OCc1ccc(-c2cc(Cl)ccn2)cc1C
InChIInChI=1S/C22H22ClN5O2/c1-14-5-4-6-19(26-22(29)28(3)27-24)21(14)30-13-17-8-7-16(11-15(17)2)20-12-18(23)9-10-25-20/h4-12,24H,13H2,1-3H3,(H,26,29)/b27-24+
InChIKeyMDQWDWOYMBXZHI-SOYKGTTHSA-N
MW423.90 g/mol
LogP6.01
Rot. Bonds6

About 3-[2-[[4-(4-chloro-2-pyridinyl)-2-methylphenyl]methoxy]-3-methylphenyl]-1-diazenyl-1-methylurea

3-[2-[[4-(4-chloro-2-pyridinyl)-2-methylphenyl]methoxy]-3-methylphenyl]-1-diazenyl-1-methylurea (PubChem CID 163767560) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 3-[2-[[4-(4-chloro-2-pyridinyl)-2-methylphenyl]methoxy]-3-methylphenyl]-1-diazenyl-1-methylurea.

Molecular Properties

Compound Name3-[2-[[4-(4-chloro-2-pyridinyl)-2-methylphenyl]methoxy]-3-methylphenyl]-1-diazenyl-1-methylurea
PubChem CID163767560
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name3-[2-[[4-(4-chloro-2-pyridinyl)-2-methylphenyl]methoxy]-3-methylphenyl]-1-diazenyl-1-methylurea
SMILES[H]/N=N/N(C)C(=O)Nc1cccc(C)c1OCc1ccc(-c2cc(Cl)ccn2)cc1C
InChIInChI=1S/C22H22ClN5O2/c1-14-5-4-6-19(26-22(29)28(3)27-24)21(14)30-13-17-8-7-16(11-15(17)2)20-12-18(23)9-10-25-20/h4-12,24H,13H2,1-3H3,(H,26,29)/b27-24+
InChIKeyMDQWDWOYMBXZHI-SOYKGTTHSA-N
XLogP6.01
TPSA90.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(4-chloro-2-pyridinyl)-2-methylphenyl]methoxy]-3-methylphenyl]-1-diazenyl-1-methylurea?
The IUPAC name of 3-[2-[[4-(4-chloro-2-pyridinyl)-2-methylphenyl]methoxy]-3-methylphenyl]-1-diazenyl-1-methylurea (CID 163767560) is 3-[2-[[4-(4-chloro-2-pyridinyl)-2-methylphenyl]methoxy]-3-methylphenyl]-1-diazenyl-1-methylurea.
What is the SMILES notation for 3-[2-[[4-(4-chloro-2-pyridinyl)-2-methylphenyl]methoxy]-3-methylphenyl]-1-diazenyl-1-methylurea?
The canonical SMILES for 3-[2-[[4-(4-chloro-2-pyridinyl)-2-methylphenyl]methoxy]-3-methylphenyl]-1-diazenyl-1-methylurea is [H]/N=N/N(C)C(=O)Nc1cccc(C)c1OCc1ccc(-c2cc(Cl)ccn2)cc1C.
What is the InChIKey of 3-[2-[[4-(4-chloro-2-pyridinyl)-2-methylphenyl]methoxy]-3-methylphenyl]-1-diazenyl-1-methylurea?
The InChIKey is MDQWDWOYMBXZHI-SOYKGTTHSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-14-5-4-6-19(26-22(29)28(3)27-24)21(14)30-13-17-8-7-16(11-15(17)2)20-12-18(23)9-10-25-20/h4-12,24H,13H2,1-3H3,(H,26,29)/b27-24+.
What are the key properties of 3-[2-[[4-(4-chloro-2-pyridinyl)-2-methylphenyl]methoxy]-3-methylphenyl]-1-diazenyl-1-methylurea?
3-[2-[[4-(4-chloro-2-pyridinyl)-2-methylphenyl]methoxy]-3-methylphenyl]-1-diazenyl-1-methylurea has a molecular weight of 423.90 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(4-chloro-2-pyridinyl)-2-methylphenyl]methoxy]-3-methylphenyl]-1-diazenyl-1-methylurea is sourced from PubChem (CID 163767560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).