2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide

C14H30N4O2 — CID 111970986

IUPAC2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN/C(=N/C)NCCOCCC(C)C
InChIInChI=1S/C14H30N4O2/c1-5-7-16-13(19)11-18-14(15-4)17-8-10-20-9-6-12(2)3/h12H,5-11H2,1-4H3,(H,16,19)(H2,15,17,18)
InChIKeyYMAIZQSIAQTCDS-UHFFFAOYSA-N
MW286.42 g/mol
LogP0.74
Rot. Bonds10

About 2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide

2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide (PubChem CID 111970986) has the molecular formula C14H30N4O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide
PubChem CID111970986
Molecular FormulaC14H30N4O2
Molecular Weight286.42 g/mol
Exact Mass286.24
IUPAC Name2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN/C(=N/C)NCCOCCC(C)C
InChIInChI=1S/C14H30N4O2/c1-5-7-16-13(19)11-18-14(15-4)17-8-10-20-9-6-12(2)3/h12H,5-11H2,1-4H3,(H,16,19)(H2,15,17,18)
InChIKeyYMAIZQSIAQTCDS-UHFFFAOYSA-N
XLogP0.74
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 50.74
H-Bond Donors ≤ 53
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

2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111970962
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine
CID 110979385
1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111151709
ethyl 4-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]butanoate
CID 111971352
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-propylguanidine;hydroiodide
CID 111227714
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111494846
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971648
1-(cyclopropylmethyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111868128
ethane;N-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 171565273
tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886288
2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide
CID 111195280
N-(2-methoxyethyl)-2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111180580

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide?
The IUPAC name of 2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide (CID 111970986) is 2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide.
What is the SMILES notation for 2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide?
The canonical SMILES for 2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide is CCCNC(=O)CN/C(=N/C)NCCOCCC(C)C.
What is the InChIKey of 2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide?
The InChIKey is YMAIZQSIAQTCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O2/c1-5-7-16-13(19)11-18-14(15-4)17-8-10-20-9-6-12(2)3/h12H,5-11H2,1-4H3,(H,16,19)(H2,15,17,18).
What are the key properties of 2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide?
2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide has a molecular weight of 286.42 g/mol, XLogP of 0.74, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide is sourced from PubChem (CID 111970986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).