1-[2-(dimethylamino)ethyl]-1-ethyl-3-heptan-3-ylurea

C14H31N3O — CID 123640471

IUPAC1-[2-(dimethylamino)ethyl]-1-ethyl-3-heptan-3-ylurea
SMILESCCCCC(CC)NC(=O)N(CC)CCN(C)C
InChIInChI=1S/C14H31N3O/c1-6-9-10-13(7-2)15-14(18)17(8-3)12-11-16(4)5/h13H,6-12H2,1-5H3,(H,15,18)
InChIKeyHPTAOQRAIUTYQM-UHFFFAOYSA-N
MW257.42 g/mol
LogP2.55
Rot. Bonds9

About 1-[2-(dimethylamino)ethyl]-1-ethyl-3-heptan-3-ylurea

1-[2-(dimethylamino)ethyl]-1-ethyl-3-heptan-3-ylurea (PubChem CID 123640471) has the molecular formula C14H31N3O and a molecular weight of 257.42 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-ethyl-3-heptan-3-ylurea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-ethyl-3-heptan-3-ylurea
PubChem CID123640471
Molecular FormulaC14H31N3O
Molecular Weight257.42 g/mol
Exact Mass257.25
IUPAC Name1-[2-(dimethylamino)ethyl]-1-ethyl-3-heptan-3-ylurea
SMILESCCCCC(CC)NC(=O)N(CC)CCN(C)C
InChIInChI=1S/C14H31N3O/c1-6-9-10-13(7-2)15-14(18)17(8-3)12-11-16(4)5/h13H,6-12H2,1-5H3,(H,15,18)
InChIKeyHPTAOQRAIUTYQM-UHFFFAOYSA-N
XLogP2.55
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-ethyl-3-heptan-3-ylurea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-ethyl-3-heptan-3-ylurea (CID 123640471) is 1-[2-(dimethylamino)ethyl]-1-ethyl-3-heptan-3-ylurea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-ethyl-3-heptan-3-ylurea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-ethyl-3-heptan-3-ylurea is CCCCC(CC)NC(=O)N(CC)CCN(C)C.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-ethyl-3-heptan-3-ylurea?
The InChIKey is HPTAOQRAIUTYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O/c1-6-9-10-13(7-2)15-14(18)17(8-3)12-11-16(4)5/h13H,6-12H2,1-5H3,(H,15,18).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-ethyl-3-heptan-3-ylurea?
1-[2-(dimethylamino)ethyl]-1-ethyl-3-heptan-3-ylurea has a molecular weight of 257.42 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-ethyl-3-heptan-3-ylurea is sourced from PubChem (CID 123640471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).