1-methyl-3-[(4-methylphenoxy)methyl]-1-(1-methylpiperidin-4-yl)urea

C16H25N3O2 — CID 108892852

IUPAC1-methyl-3-[(4-methylphenoxy)methyl]-1-(1-methylpiperidin-4-yl)urea
SMILESCc1ccc(OCNC(=O)N(C)C2CCN(C)CC2)cc1
InChIInChI=1S/C16H25N3O2/c1-13-4-6-15(7-5-13)21-12-17-16(20)19(3)14-8-10-18(2)11-9-14/h4-7,14H,8-12H2,1-3H3,(H,17,20)
InChIKeyKYEXSTGTPOOVKE-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.07
Rot. Bonds4

About 1-methyl-3-[(4-methylphenoxy)methyl]-1-(1-methylpiperidin-4-yl)urea

1-methyl-3-[(4-methylphenoxy)methyl]-1-(1-methylpiperidin-4-yl)urea (PubChem CID 108892852) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-methyl-3-[(4-methylphenoxy)methyl]-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-methyl-3-[(4-methylphenoxy)methyl]-1-(1-methylpiperidin-4-yl)urea
PubChem CID108892852
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name1-methyl-3-[(4-methylphenoxy)methyl]-1-(1-methylpiperidin-4-yl)urea
SMILESCc1ccc(OCNC(=O)N(C)C2CCN(C)CC2)cc1
InChIInChI=1S/C16H25N3O2/c1-13-4-6-15(7-5-13)21-12-17-16(20)19(3)14-8-10-18(2)11-9-14/h4-7,14H,8-12H2,1-3H3,(H,17,20)
InChIKeyKYEXSTGTPOOVKE-UHFFFAOYSA-N
XLogP2.07
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(4-methylphenoxy)methyl]-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-methyl-3-[(4-methylphenoxy)methyl]-1-(1-methylpiperidin-4-yl)urea (CID 108892852) is 1-methyl-3-[(4-methylphenoxy)methyl]-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-methyl-3-[(4-methylphenoxy)methyl]-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-methyl-3-[(4-methylphenoxy)methyl]-1-(1-methylpiperidin-4-yl)urea is Cc1ccc(OCNC(=O)N(C)C2CCN(C)CC2)cc1.
What is the InChIKey of 1-methyl-3-[(4-methylphenoxy)methyl]-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is KYEXSTGTPOOVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13-4-6-15(7-5-13)21-12-17-16(20)19(3)14-8-10-18(2)11-9-14/h4-7,14H,8-12H2,1-3H3,(H,17,20).
What are the key properties of 1-methyl-3-[(4-methylphenoxy)methyl]-1-(1-methylpiperidin-4-yl)urea?
1-methyl-3-[(4-methylphenoxy)methyl]-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 291.39 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(4-methylphenoxy)methyl]-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 108892852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).