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

C10H19N3O — CID 60970717

IUPAC3-tert-butyl-1-(2-cyanopropyl)-1-methylurea
SMILESCC(C#N)CN(C)C(=O)NC(C)(C)C
InChIInChI=1S/C10H19N3O/c1-8(6-11)7-13(5)9(14)12-10(2,3)4/h8H,7H2,1-5H3,(H,12,14)
InChIKeyCIESOJQJIWEMPJ-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.59
Rot. Bonds2

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

3-tert-butyl-1-(2-cyanopropyl)-1-methylurea (PubChem CID 60970717) has the molecular formula C10H19N3O and a molecular weight of 197.28 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-cyanopropyl)-1-methylurea.

Molecular Properties

Compound Name3-tert-butyl-1-(2-cyanopropyl)-1-methylurea
PubChem CID60970717
Molecular FormulaC10H19N3O
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Name3-tert-butyl-1-(2-cyanopropyl)-1-methylurea
SMILESCC(C#N)CN(C)C(=O)NC(C)(C)C
InChIInChI=1S/C10H19N3O/c1-8(6-11)7-13(5)9(14)12-10(2,3)4/h8H,7H2,1-5H3,(H,12,14)
InChIKeyCIESOJQJIWEMPJ-UHFFFAOYSA-N
XLogP1.59
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-tert-butyl-1-(2-cyanopropyl)-1-ethylurea
CID 55028671
4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid
CID 114285761
2-bromo-N-(2-cyanopropyl)-N,2-dimethylpropanamide
CID 114328285
3-[2-cyanopropyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82820621
1-(2-cyanopropyl)-1,3,3-trimethylurea
CID 78969861
2-[[2-cyanopropyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 54990579
(Z)-4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55168318
N-(2-cyanopropyl)-N-methylpyrrolidine-1-carboxamide
CID 78969862
2-amino-N-(2-cyanopropyl)-3,3,3-trifluoro-N,2-dimethylpropanamide
CID 79805675
tert-butyl N-[3-[[(2S)-2-cyanopropyl]-methylamino]-3-oxopropyl]carbamate
CID 94671243
N-(2-cyanopropyl)-N,3-dimethyl-2-sulfanylbutanamide
CID 107026270
cis-(1R,3S)-3-[[2-cyanopropyl(methyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319528

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-cyanopropyl)-1-methylurea?
The IUPAC name of 3-tert-butyl-1-(2-cyanopropyl)-1-methylurea (CID 60970717) is 3-tert-butyl-1-(2-cyanopropyl)-1-methylurea.
What is the SMILES notation for 3-tert-butyl-1-(2-cyanopropyl)-1-methylurea?
The canonical SMILES for 3-tert-butyl-1-(2-cyanopropyl)-1-methylurea is CC(C#N)CN(C)C(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-(2-cyanopropyl)-1-methylurea?
The InChIKey is CIESOJQJIWEMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O/c1-8(6-11)7-13(5)9(14)12-10(2,3)4/h8H,7H2,1-5H3,(H,12,14).
What are the key properties of 3-tert-butyl-1-(2-cyanopropyl)-1-methylurea?
3-tert-butyl-1-(2-cyanopropyl)-1-methylurea has a molecular weight of 197.28 g/mol, XLogP of 1.59, 2 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-methylurea is sourced from PubChem (CID 60970717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).