1-(4-aminocyclohexyl)-1-ethyl-3-propan-2-ylurea

C12H25N3O — CID 79116126

IUPAC1-(4-aminocyclohexyl)-1-ethyl-3-propan-2-ylurea
SMILESCCN(C(=O)NC(C)C)C1CCC(N)CC1
InChIInChI=1S/C12H25N3O/c1-4-15(12(16)14-9(2)3)11-7-5-10(13)6-8-11/h9-11H,4-8,13H2,1-3H3,(H,14,16)
InChIKeyHXSFKOMLYSIREW-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.70
Rot. Bonds3

About 1-(4-aminocyclohexyl)-1-ethyl-3-propan-2-ylurea

1-(4-aminocyclohexyl)-1-ethyl-3-propan-2-ylurea (PubChem CID 79116126) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-1-ethyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-1-ethyl-3-propan-2-ylurea
PubChem CID79116126
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name1-(4-aminocyclohexyl)-1-ethyl-3-propan-2-ylurea
SMILESCCN(C(=O)NC(C)C)C1CCC(N)CC1
InChIInChI=1S/C12H25N3O/c1-4-15(12(16)14-9(2)3)11-7-5-10(13)6-8-11/h9-11H,4-8,13H2,1-3H3,(H,14,16)
InChIKeyHXSFKOMLYSIREW-UHFFFAOYSA-N
XLogP1.70
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexyl)-1-ethyl-3-propan-2-ylurea?
The IUPAC name of 1-(4-aminocyclohexyl)-1-ethyl-3-propan-2-ylurea (CID 79116126) is 1-(4-aminocyclohexyl)-1-ethyl-3-propan-2-ylurea.
What is the SMILES notation for 1-(4-aminocyclohexyl)-1-ethyl-3-propan-2-ylurea?
The canonical SMILES for 1-(4-aminocyclohexyl)-1-ethyl-3-propan-2-ylurea is CCN(C(=O)NC(C)C)C1CCC(N)CC1.
What is the InChIKey of 1-(4-aminocyclohexyl)-1-ethyl-3-propan-2-ylurea?
The InChIKey is HXSFKOMLYSIREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-4-15(12(16)14-9(2)3)11-7-5-10(13)6-8-11/h9-11H,4-8,13H2,1-3H3,(H,14,16).
What are the key properties of 1-(4-aminocyclohexyl)-1-ethyl-3-propan-2-ylurea?
1-(4-aminocyclohexyl)-1-ethyl-3-propan-2-ylurea has a molecular weight of 227.35 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-1-ethyl-3-propan-2-ylurea is sourced from PubChem (CID 79116126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).