1-[2-(3,5-dimethylphenyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea

C16H24N2O2 — CID 111618982

IUPAC1-[2-(3,5-dimethylphenyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
SMILESCc1cc(C)cc(CCNC(=O)NCC2(CO)CC2)c1
InChIInChI=1S/C16H24N2O2/c1-12-7-13(2)9-14(8-12)3-6-17-15(20)18-10-16(11-19)4-5-16/h7-9,19H,3-6,10-11H2,1-2H3,(H2,17,18,20)
InChIKeyYDTJPAYKQROBHA-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.92
Rot. Bonds6

About 1-[2-(3,5-dimethylphenyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea

1-[2-(3,5-dimethylphenyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea (PubChem CID 111618982) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
PubChem CID111618982
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[2-(3,5-dimethylphenyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
SMILESCc1cc(C)cc(CCNC(=O)NCC2(CO)CC2)c1
InChIInChI=1S/C16H24N2O2/c1-12-7-13(2)9-14(8-12)3-6-17-15(20)18-10-16(11-19)4-5-16/h7-9,19H,3-6,10-11H2,1-2H3,(H2,17,18,20)
InChIKeyYDTJPAYKQROBHA-UHFFFAOYSA-N
XLogP1.92
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea (CID 111618982) is 1-[2-(3,5-dimethylphenyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea.
What is the SMILES notation for 1-[2-(3,5-dimethylphenyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The canonical SMILES for 1-[2-(3,5-dimethylphenyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea is Cc1cc(C)cc(CCNC(=O)NCC2(CO)CC2)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The InChIKey is YDTJPAYKQROBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12-7-13(2)9-14(8-12)3-6-17-15(20)18-10-16(11-19)4-5-16/h7-9,19H,3-6,10-11H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[2-(3,5-dimethylphenyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
1-[2-(3,5-dimethylphenyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea has a molecular weight of 276.38 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea is sourced from PubChem (CID 111618982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).