2-[(N-amino-N'-butylcarbamimidoyl)amino]-N,N-diethylpropanamide

C12H27N5O — CID 104888281

IUPAC2-[(N-amino-N'-butylcarbamimidoyl)amino]-N,N-diethylpropanamide
SMILESCCCC/N=C(\NN)NC(C)C(=O)N(CC)CC
InChIInChI=1S/C12H27N5O/c1-5-8-9-14-12(16-13)15-10(4)11(18)17(6-2)7-3/h10H,5-9,13H2,1-4H3,(H2,14,15,16)
InChIKeyMTZNWNUANNCUIA-UHFFFAOYSA-N
MW257.38 g/mol
LogP0.45
Rot. Bonds7

About 2-[(N-amino-N'-butylcarbamimidoyl)amino]-N,N-diethylpropanamide

2-[(N-amino-N'-butylcarbamimidoyl)amino]-N,N-diethylpropanamide (PubChem CID 104888281) has the molecular formula C12H27N5O and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-[(N-amino-N'-butylcarbamimidoyl)amino]-N,N-diethylpropanamide.

Molecular Properties

Compound Name2-[(N-amino-N'-butylcarbamimidoyl)amino]-N,N-diethylpropanamide
PubChem CID104888281
Molecular FormulaC12H27N5O
Molecular Weight257.38 g/mol
Exact Mass257.22
IUPAC Name2-[(N-amino-N'-butylcarbamimidoyl)amino]-N,N-diethylpropanamide
SMILESCCCC/N=C(\NN)NC(C)C(=O)N(CC)CC
InChIInChI=1S/C12H27N5O/c1-5-8-9-14-12(16-13)15-10(4)11(18)17(6-2)7-3/h10H,5-9,13H2,1-4H3,(H2,14,15,16)
InChIKeyMTZNWNUANNCUIA-UHFFFAOYSA-N
XLogP0.45
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(N'-methylcarbamimidoyl)amino]-N-propylpropanamide
CID 62360111
2-[(N'-ethylcarbamimidoyl)amino]-N-propylpropanamide
CID 62363365
N-propyl-2-[(N'-propylcarbamimidoyl)amino]propanamide
CID 62363366
N-ethyl-2-[(N'-ethylcarbamimidoyl)amino]propanamide
CID 62364021
N-ethyl-2-[(N'-propylcarbamimidoyl)amino]propanamide
CID 62364022
2-[[amino(hydrazinyl)methylidene]amino]-N-propylpropanamide
CID 64873240
2-[[amino(hydrazinyl)methylidene]amino]-N-ethylpropanamide
CID 64873242
N-ethyl-N-methyl-2-[(N'-methylcarbamimidoyl)amino]propanamide
CID 103111134
N-ethyl-N-methyl-2-[(N'-propylcarbamimidoyl)amino]propanamide
CID 103111146
N-ethyl-2-[(N'-ethylcarbamimidoyl)amino]-N-methylpropanamide
CID 103111148
2-[[amino-(propan-2-ylamino)methylidene]amino]-N-ethyl-N-methylpropanamide
CID 103111151
2-[[N-amino-N'-(2-methylpropyl)carbamimidoyl]amino]-N-ethyl-N-methylpropanamide
CID 103114219

Frequently Asked Questions

What is the IUPAC name of 2-[(N-amino-N'-butylcarbamimidoyl)amino]-N,N-diethylpropanamide?
The IUPAC name of 2-[(N-amino-N'-butylcarbamimidoyl)amino]-N,N-diethylpropanamide (CID 104888281) is 2-[(N-amino-N'-butylcarbamimidoyl)amino]-N,N-diethylpropanamide.
What is the SMILES notation for 2-[(N-amino-N'-butylcarbamimidoyl)amino]-N,N-diethylpropanamide?
The canonical SMILES for 2-[(N-amino-N'-butylcarbamimidoyl)amino]-N,N-diethylpropanamide is CCCC/N=C(\NN)NC(C)C(=O)N(CC)CC.
What is the InChIKey of 2-[(N-amino-N'-butylcarbamimidoyl)amino]-N,N-diethylpropanamide?
The InChIKey is MTZNWNUANNCUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N5O/c1-5-8-9-14-12(16-13)15-10(4)11(18)17(6-2)7-3/h10H,5-9,13H2,1-4H3,(H2,14,15,16).
What are the key properties of 2-[(N-amino-N'-butylcarbamimidoyl)amino]-N,N-diethylpropanamide?
2-[(N-amino-N'-butylcarbamimidoyl)amino]-N,N-diethylpropanamide has a molecular weight of 257.38 g/mol, XLogP of 0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-amino-N'-butylcarbamimidoyl)amino]-N,N-diethylpropanamide is sourced from PubChem (CID 104888281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).