1-[(1-amino-4-ethylcyclohexyl)methyl]-3-propylurea

C13H27N3O — CID 165484829

IUPAC1-[(1-amino-4-ethylcyclohexyl)methyl]-3-propylurea
SMILESCCCNC(=O)NCC1(N)CCC(CC)CC1
InChIInChI=1S/C13H27N3O/c1-3-9-15-12(17)16-10-13(14)7-5-11(4-2)6-8-13/h11H,3-10,14H2,1-2H3,(H2,15,16,17)
InChIKeyYZXGIGSJFXKEDY-UHFFFAOYSA-N
MW241.38 g/mol
LogP1.99
Rot. Bonds5

About 1-[(1-amino-4-ethylcyclohexyl)methyl]-3-propylurea

1-[(1-amino-4-ethylcyclohexyl)methyl]-3-propylurea (PubChem CID 165484829) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-[(1-amino-4-ethylcyclohexyl)methyl]-3-propylurea.

Molecular Properties

Compound Name1-[(1-amino-4-ethylcyclohexyl)methyl]-3-propylurea
PubChem CID165484829
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name1-[(1-amino-4-ethylcyclohexyl)methyl]-3-propylurea
SMILESCCCNC(=O)NCC1(N)CCC(CC)CC1
InChIInChI=1S/C13H27N3O/c1-3-9-15-12(17)16-10-13(14)7-5-11(4-2)6-8-13/h11H,3-10,14H2,1-2H3,(H2,15,16,17)
InChIKeyYZXGIGSJFXKEDY-UHFFFAOYSA-N
XLogP1.99
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-amino-4-ethylcyclohexyl)methyl]-3-propylurea?
The IUPAC name of 1-[(1-amino-4-ethylcyclohexyl)methyl]-3-propylurea (CID 165484829) is 1-[(1-amino-4-ethylcyclohexyl)methyl]-3-propylurea.
What is the SMILES notation for 1-[(1-amino-4-ethylcyclohexyl)methyl]-3-propylurea?
The canonical SMILES for 1-[(1-amino-4-ethylcyclohexyl)methyl]-3-propylurea is CCCNC(=O)NCC1(N)CCC(CC)CC1.
What is the InChIKey of 1-[(1-amino-4-ethylcyclohexyl)methyl]-3-propylurea?
The InChIKey is YZXGIGSJFXKEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-3-9-15-12(17)16-10-13(14)7-5-11(4-2)6-8-13/h11H,3-10,14H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-[(1-amino-4-ethylcyclohexyl)methyl]-3-propylurea?
1-[(1-amino-4-ethylcyclohexyl)methyl]-3-propylurea has a molecular weight of 241.38 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-amino-4-ethylcyclohexyl)methyl]-3-propylurea is sourced from PubChem (CID 165484829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).