3-tert-butyl-1-(2-cyanopropyl)-1-ethylurea

C11H21N3O — CID 55028671

IUPAC3-tert-butyl-1-(2-cyanopropyl)-1-ethylurea
SMILESCCN(CC(C)C#N)C(=O)NC(C)(C)C
InChIInChI=1S/C11H21N3O/c1-6-14(8-9(2)7-12)10(15)13-11(3,4)5/h9H,6,8H2,1-5H3,(H,13,15)
InChIKeyWFWHMVZYMXBCCX-UHFFFAOYSA-N
MW211.31 g/mol
LogP1.98
Rot. Bonds3

About 3-tert-butyl-1-(2-cyanopropyl)-1-ethylurea

3-tert-butyl-1-(2-cyanopropyl)-1-ethylurea (PubChem CID 55028671) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-cyanopropyl)-1-ethylurea.

Molecular Properties

Compound Name3-tert-butyl-1-(2-cyanopropyl)-1-ethylurea
PubChem CID55028671
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name3-tert-butyl-1-(2-cyanopropyl)-1-ethylurea
SMILESCCN(CC(C)C#N)C(=O)NC(C)(C)C
InChIInChI=1S/C11H21N3O/c1-6-14(8-9(2)7-12)10(15)13-11(3,4)5/h9H,6,8H2,1-5H3,(H,13,15)
InChIKeyWFWHMVZYMXBCCX-UHFFFAOYSA-N
XLogP1.98
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-tert-butyl-1-(2-cyanopropyl)-1-methylurea
CID 60970717
2-[[[2-cyanopropyl(ethyl)carbamoyl]amino]methyl]-2-ethylbutanoic acid
CID 115431021
N-(2-cyanopropyl)-N-ethyl-2-(methylamino)acetamide
CID 60962782
(2S,3S)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 54988733
2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 54988435
2-[[2-cyanopropyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265975
2-[2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-2-oxoethoxy]acetic acid
CID 54988828
1-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-tert-butyl-1-ethylurea
CID 54988667
5-[[2-cyanopropyl(ethyl)carbamoyl]amino]pyridine-3-carboxylic acid
CID 63157995
4-[[[(2S)-2-cyanopropyl]-ethylcarbamoyl]amino]benzamide
CID 94205574
(2R)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]hexanedioic acid
CID 107839191
2-[1-[[2-cyanopropyl(ethyl)carbamoyl]amino]cyclopentyl]acetic acid
CID 64702253

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-cyanopropyl)-1-ethylurea?
The IUPAC name of 3-tert-butyl-1-(2-cyanopropyl)-1-ethylurea (CID 55028671) is 3-tert-butyl-1-(2-cyanopropyl)-1-ethylurea.
What is the SMILES notation for 3-tert-butyl-1-(2-cyanopropyl)-1-ethylurea?
The canonical SMILES for 3-tert-butyl-1-(2-cyanopropyl)-1-ethylurea is CCN(CC(C)C#N)C(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-(2-cyanopropyl)-1-ethylurea?
The InChIKey is WFWHMVZYMXBCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O/c1-6-14(8-9(2)7-12)10(15)13-11(3,4)5/h9H,6,8H2,1-5H3,(H,13,15).
What are the key properties of 3-tert-butyl-1-(2-cyanopropyl)-1-ethylurea?
3-tert-butyl-1-(2-cyanopropyl)-1-ethylurea has a molecular weight of 211.31 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-cyanopropyl)-1-ethylurea is sourced from PubChem (CID 55028671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).