1-[1-(diethylamino)ethyl]-1-(3-methylbutyl)-3,3-di(propan-2-yl)urea

C18H39N3O — CID 23616099

IUPAC1-[1-(diethylamino)ethyl]-1-(3-methylbutyl)-3,3-di(propan-2-yl)urea
SMILESCCN(CC)C(C)N(CCC(C)C)C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C18H39N3O/c1-10-19(11-2)17(9)20(13-12-14(3)4)18(22)21(15(5)6)16(7)8/h14-17H,10-13H2,1-9H3
InChIKeyNFMAGXKKTWKVLM-UHFFFAOYSA-N
MW313.53 g/mol
LogP4.26
Rot. Bonds9

About 1-[1-(diethylamino)ethyl]-1-(3-methylbutyl)-3,3-di(propan-2-yl)urea

1-[1-(diethylamino)ethyl]-1-(3-methylbutyl)-3,3-di(propan-2-yl)urea (PubChem CID 23616099) has the molecular formula C18H39N3O and a molecular weight of 313.53 g/mol. Its IUPAC name is 1-[1-(diethylamino)ethyl]-1-(3-methylbutyl)-3,3-di(propan-2-yl)urea.

Molecular Properties

Compound Name1-[1-(diethylamino)ethyl]-1-(3-methylbutyl)-3,3-di(propan-2-yl)urea
PubChem CID23616099
Molecular FormulaC18H39N3O
Molecular Weight313.53 g/mol
Exact Mass313.31
IUPAC Name1-[1-(diethylamino)ethyl]-1-(3-methylbutyl)-3,3-di(propan-2-yl)urea
SMILESCCN(CC)C(C)N(CCC(C)C)C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C18H39N3O/c1-10-19(11-2)17(9)20(13-12-14(3)4)18(22)21(15(5)6)16(7)8/h14-17H,10-13H2,1-9H3
InChIKeyNFMAGXKKTWKVLM-UHFFFAOYSA-N
XLogP4.26
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.53
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(diethylamino)ethyl]-1-(3-methylbutyl)-3,3-di(propan-2-yl)urea?
The IUPAC name of 1-[1-(diethylamino)ethyl]-1-(3-methylbutyl)-3,3-di(propan-2-yl)urea (CID 23616099) is 1-[1-(diethylamino)ethyl]-1-(3-methylbutyl)-3,3-di(propan-2-yl)urea.
What is the SMILES notation for 1-[1-(diethylamino)ethyl]-1-(3-methylbutyl)-3,3-di(propan-2-yl)urea?
The canonical SMILES for 1-[1-(diethylamino)ethyl]-1-(3-methylbutyl)-3,3-di(propan-2-yl)urea is CCN(CC)C(C)N(CCC(C)C)C(=O)N(C(C)C)C(C)C.
What is the InChIKey of 1-[1-(diethylamino)ethyl]-1-(3-methylbutyl)-3,3-di(propan-2-yl)urea?
The InChIKey is NFMAGXKKTWKVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N3O/c1-10-19(11-2)17(9)20(13-12-14(3)4)18(22)21(15(5)6)16(7)8/h14-17H,10-13H2,1-9H3.
What are the key properties of 1-[1-(diethylamino)ethyl]-1-(3-methylbutyl)-3,3-di(propan-2-yl)urea?
1-[1-(diethylamino)ethyl]-1-(3-methylbutyl)-3,3-di(propan-2-yl)urea has a molecular weight of 313.53 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(diethylamino)ethyl]-1-(3-methylbutyl)-3,3-di(propan-2-yl)urea is sourced from PubChem (CID 23616099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).