propan-2-yl 4-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]butanoate

C12H23N3O2 — CID 110061920

IUPACpropan-2-yl 4-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]butanoate
SMILESC/N=C(\NCCCC(=O)OC(C)C)NC1CC1
InChIInChI=1S/C12H23N3O2/c1-9(2)17-11(16)5-4-8-14-12(13-3)15-10-6-7-10/h9-10H,4-8H2,1-3H3,(H2,13,14,15)
InChIKeyKKRQFHQBVUKWTI-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.05
Rot. Bonds6

About propan-2-yl 4-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]butanoate

propan-2-yl 4-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]butanoate (PubChem CID 110061920) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is propan-2-yl 4-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]butanoate
PubChem CID110061920
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Namepropan-2-yl 4-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]butanoate
SMILESC/N=C(\NCCCC(=O)OC(C)C)NC1CC1
InChIInChI=1S/C12H23N3O2/c1-9(2)17-11(16)5-4-8-14-12(13-3)15-10-6-7-10/h9-10H,4-8H2,1-3H3,(H2,13,14,15)
InChIKeyKKRQFHQBVUKWTI-UHFFFAOYSA-N
XLogP1.05
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]butanamide
CID 111002059
N-cyclopropyl-4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanamide
CID 111125811
propan-2-yl 3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanoate
CID 109436973
methyl 3-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]propanoate
CID 111256031
1-cyclopropyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 75511893
ethyl 7-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 110992528
N-cyclopropyl-4-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]butanamide
CID 111204664
ethyl 4-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]butanoate
CID 111018205
benzyl 5-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]pentanoate;hydroiodide
CID 110028777
N-cyclopropyl-4-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]butanamide
CID 111691442
propan-2-yl 4-(methoxycarbonylamino)butanoate
CID 14940599
3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide
CID 110992517

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]butanoate?
The IUPAC name of propan-2-yl 4-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]butanoate (CID 110061920) is propan-2-yl 4-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]butanoate.
What is the SMILES notation for propan-2-yl 4-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]butanoate?
The canonical SMILES for propan-2-yl 4-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]butanoate is C/N=C(\NCCCC(=O)OC(C)C)NC1CC1.
What is the InChIKey of propan-2-yl 4-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]butanoate?
The InChIKey is KKRQFHQBVUKWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-9(2)17-11(16)5-4-8-14-12(13-3)15-10-6-7-10/h9-10H,4-8H2,1-3H3,(H2,13,14,15).
What are the key properties of propan-2-yl 4-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]butanoate?
propan-2-yl 4-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]butanoate has a molecular weight of 241.33 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]butanoate is sourced from PubChem (CID 110061920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).