1-[2-(methylamino)ethyl]-3-(2-methylbutan-2-yl)-1-propan-2-ylurea

C12H27N3O — CID 165447355

IUPAC1-[2-(methylamino)ethyl]-3-(2-methylbutan-2-yl)-1-propan-2-ylurea
SMILESCCC(C)(C)NC(=O)N(CCNC)C(C)C
InChIInChI=1S/C12H27N3O/c1-7-12(4,5)14-11(16)15(10(2)3)9-8-13-6/h10,13H,7-9H2,1-6H3,(H,14,16)
InChIKeyAAYAPCNUEWNAMG-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.81
Rot. Bonds6

About 1-[2-(methylamino)ethyl]-3-(2-methylbutan-2-yl)-1-propan-2-ylurea

1-[2-(methylamino)ethyl]-3-(2-methylbutan-2-yl)-1-propan-2-ylurea (PubChem CID 165447355) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 1-[2-(methylamino)ethyl]-3-(2-methylbutan-2-yl)-1-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-(methylamino)ethyl]-3-(2-methylbutan-2-yl)-1-propan-2-ylurea
PubChem CID165447355
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name1-[2-(methylamino)ethyl]-3-(2-methylbutan-2-yl)-1-propan-2-ylurea
SMILESCCC(C)(C)NC(=O)N(CCNC)C(C)C
InChIInChI=1S/C12H27N3O/c1-7-12(4,5)14-11(16)15(10(2)3)9-8-13-6/h10,13H,7-9H2,1-6H3,(H,14,16)
InChIKeyAAYAPCNUEWNAMG-UHFFFAOYSA-N
XLogP1.81
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylamino)ethyl]-3-(2-methylbutan-2-yl)-1-propan-2-ylurea?
The IUPAC name of 1-[2-(methylamino)ethyl]-3-(2-methylbutan-2-yl)-1-propan-2-ylurea (CID 165447355) is 1-[2-(methylamino)ethyl]-3-(2-methylbutan-2-yl)-1-propan-2-ylurea.
What is the SMILES notation for 1-[2-(methylamino)ethyl]-3-(2-methylbutan-2-yl)-1-propan-2-ylurea?
The canonical SMILES for 1-[2-(methylamino)ethyl]-3-(2-methylbutan-2-yl)-1-propan-2-ylurea is CCC(C)(C)NC(=O)N(CCNC)C(C)C.
What is the InChIKey of 1-[2-(methylamino)ethyl]-3-(2-methylbutan-2-yl)-1-propan-2-ylurea?
The InChIKey is AAYAPCNUEWNAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-7-12(4,5)14-11(16)15(10(2)3)9-8-13-6/h10,13H,7-9H2,1-6H3,(H,14,16).
What are the key properties of 1-[2-(methylamino)ethyl]-3-(2-methylbutan-2-yl)-1-propan-2-ylurea?
1-[2-(methylamino)ethyl]-3-(2-methylbutan-2-yl)-1-propan-2-ylurea has a molecular weight of 229.37 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylamino)ethyl]-3-(2-methylbutan-2-yl)-1-propan-2-ylurea is sourced from PubChem (CID 165447355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).