1-[(2-hydroxycyclohexyl)methyl]-3-(4-methoxybutan-2-yl)-1-methylurea

C14H28N2O3 — CID 84597682

IUPAC1-[(2-hydroxycyclohexyl)methyl]-3-(4-methoxybutan-2-yl)-1-methylurea
SMILESCOCCC(C)NC(=O)N(C)CC1CCCCC1O
InChIInChI=1S/C14H28N2O3/c1-11(8-9-19-3)15-14(18)16(2)10-12-6-4-5-7-13(12)17/h11-13,17H,4-10H2,1-3H3,(H,15,18)
InChIKeyMGVGRQCHLAPZRH-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.60
Rot. Bonds6

About 1-[(2-hydroxycyclohexyl)methyl]-3-(4-methoxybutan-2-yl)-1-methylurea

1-[(2-hydroxycyclohexyl)methyl]-3-(4-methoxybutan-2-yl)-1-methylurea (PubChem CID 84597682) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-[(2-hydroxycyclohexyl)methyl]-3-(4-methoxybutan-2-yl)-1-methylurea.

Molecular Properties

Compound Name1-[(2-hydroxycyclohexyl)methyl]-3-(4-methoxybutan-2-yl)-1-methylurea
PubChem CID84597682
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name1-[(2-hydroxycyclohexyl)methyl]-3-(4-methoxybutan-2-yl)-1-methylurea
SMILESCOCCC(C)NC(=O)N(C)CC1CCCCC1O
InChIInChI=1S/C14H28N2O3/c1-11(8-9-19-3)15-14(18)16(2)10-12-6-4-5-7-13(12)17/h11-13,17H,4-10H2,1-3H3,(H,15,18)
InChIKeyMGVGRQCHLAPZRH-UHFFFAOYSA-N
XLogP1.60
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxycyclohexyl)methyl]-3-(4-methoxybutan-2-yl)-1-methylurea?
The IUPAC name of 1-[(2-hydroxycyclohexyl)methyl]-3-(4-methoxybutan-2-yl)-1-methylurea (CID 84597682) is 1-[(2-hydroxycyclohexyl)methyl]-3-(4-methoxybutan-2-yl)-1-methylurea.
What is the SMILES notation for 1-[(2-hydroxycyclohexyl)methyl]-3-(4-methoxybutan-2-yl)-1-methylurea?
The canonical SMILES for 1-[(2-hydroxycyclohexyl)methyl]-3-(4-methoxybutan-2-yl)-1-methylurea is COCCC(C)NC(=O)N(C)CC1CCCCC1O.
What is the InChIKey of 1-[(2-hydroxycyclohexyl)methyl]-3-(4-methoxybutan-2-yl)-1-methylurea?
The InChIKey is MGVGRQCHLAPZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-11(8-9-19-3)15-14(18)16(2)10-12-6-4-5-7-13(12)17/h11-13,17H,4-10H2,1-3H3,(H,15,18).
What are the key properties of 1-[(2-hydroxycyclohexyl)methyl]-3-(4-methoxybutan-2-yl)-1-methylurea?
1-[(2-hydroxycyclohexyl)methyl]-3-(4-methoxybutan-2-yl)-1-methylurea has a molecular weight of 272.39 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxycyclohexyl)methyl]-3-(4-methoxybutan-2-yl)-1-methylurea is sourced from PubChem (CID 84597682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).