N-butyl-2-[[1-(butylamino)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropanamide;2-cyanopropan-2-yliminourea

C21H40N8O3 — CID 87746136

IUPACN-butyl-2-[[1-(butylamino)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropanamide;2-cyanopropan-2-yliminourea
SMILESCC(C)(C#N)/N=N/C(N)=O.CCCCNC(=O)C(C)(C)/N=N/C(C)(C)C(=O)NCCCC
InChIInChI=1S/C16H32N4O2.C5H8N4O/c1-7-9-11-17-13(21)15(3,4)19-20-16(5,6)14(22)18-12-10-8-2;1-5(2,3-6)9-8-4(7)10/h7-12H2,1-6H3,(H,17,21)(H,18,22);1-2H3,(H2,7,10)/b20-19+;9-8+
InChIKeyYRQDPJUAZYWRRA-HWIHELIDSA-N
MW452.60 g/mol
LogP3.65
Rot. Bonds11

About N-butyl-2-[[1-(butylamino)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropanamide;2-cyanopropan-2-yliminourea

N-butyl-2-[[1-(butylamino)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropanamide;2-cyanopropan-2-yliminourea (PubChem CID 87746136) has the molecular formula C21H40N8O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-butyl-2-[[1-(butylamino)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropanamide;2-cyanopropan-2-yliminourea.

Molecular Properties

Compound NameN-butyl-2-[[1-(butylamino)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropanamide;2-cyanopropan-2-yliminourea
PubChem CID87746136
Molecular FormulaC21H40N8O3
Molecular Weight452.60 g/mol
Exact Mass452.32
IUPAC NameN-butyl-2-[[1-(butylamino)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropanamide;2-cyanopropan-2-yliminourea
SMILESCC(C)(C#N)/N=N/C(N)=O.CCCCNC(=O)C(C)(C)/N=N/C(C)(C)C(=O)NCCCC
InChIInChI=1S/C16H32N4O2.C5H8N4O/c1-7-9-11-17-13(21)15(3,4)19-20-16(5,6)14(22)18-12-10-8-2;1-5(2,3-6)9-8-4(7)10/h7-12H2,1-6H3,(H,17,21)(H,18,22);1-2H3,(H2,7,10)/b20-19+;9-8+
InChIKeyYRQDPJUAZYWRRA-HWIHELIDSA-N
XLogP3.65
TPSA174.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[1-(butylamino)-2-methyl-1-oxopropan-2-yl]-[1-(butylamino)-2-methyl-1-oxopropan-2-yl]imino-carbamoylazanium
CID 91802977
N-butyl-2-[[1-(butylamino)-1-oxo-2-sulfanylpropan-2-yl]diazenyl]-2-sulfanylpropanamide
CID 150928409
2-methyl-2-[[2-methyl-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]diazenyl]-N-(2-sulfanylethyl)propanamide
CID 21397036
3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoyl]amino]propyl 2-sulfanylacetate
CID 88817841
N-butyl-2-(carbamoylamino)acetamide;propane
CID 142017204
2,2-dimethyl-N-tetradecylpropanamide
CID 11220230
2-cyano-N-(3-hydroxypropyl)-2-methylpropanamide
CID 61059693
N-butyl-2-(carbamothioylamino)acetamide
CID 86103798
N-[2-(carbamoylamino)ethyl]-2-cyano-2-methylpropanamide
CID 78993885
(2-cyanopropan-2-yldiazenyl) ethyl carbonate
CID 87755922
N-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]-2,2-dimethylpropanamide
CID 111152372
pentylurea;hydrate
CID 172845599

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[1-(butylamino)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropanamide;2-cyanopropan-2-yliminourea?
The IUPAC name of N-butyl-2-[[1-(butylamino)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropanamide;2-cyanopropan-2-yliminourea (CID 87746136) is N-butyl-2-[[1-(butylamino)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropanamide;2-cyanopropan-2-yliminourea.
What is the SMILES notation for N-butyl-2-[[1-(butylamino)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropanamide;2-cyanopropan-2-yliminourea?
The canonical SMILES for N-butyl-2-[[1-(butylamino)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropanamide;2-cyanopropan-2-yliminourea is CC(C)(C#N)/N=N/C(N)=O.CCCCNC(=O)C(C)(C)/N=N/C(C)(C)C(=O)NCCCC.
What is the InChIKey of N-butyl-2-[[1-(butylamino)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropanamide;2-cyanopropan-2-yliminourea?
The InChIKey is YRQDPJUAZYWRRA-HWIHELIDSA-N. The full InChI is InChI=1S/C16H32N4O2.C5H8N4O/c1-7-9-11-17-13(21)15(3,4)19-20-16(5,6)14(22)18-12-10-8-2;1-5(2,3-6)9-8-4(7)10/h7-12H2,1-6H3,(H,17,21)(H,18,22);1-2H3,(H2,7,10)/b20-19+;9-8+.
What are the key properties of N-butyl-2-[[1-(butylamino)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropanamide;2-cyanopropan-2-yliminourea?
N-butyl-2-[[1-(butylamino)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropanamide;2-cyanopropan-2-yliminourea has a molecular weight of 452.60 g/mol, XLogP of 3.65, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[1-(butylamino)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropanamide;2-cyanopropan-2-yliminourea is sourced from PubChem (CID 87746136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).