2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide

C14H30N4O — CID 111195280

IUPAC2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide
SMILESCCCCCC(C)N/C(=N/C)NCC(=O)NCCC
InChIInChI=1S/C14H30N4O/c1-5-7-8-9-12(3)18-14(15-4)17-11-13(19)16-10-6-2/h12H,5-11H2,1-4H3,(H,16,19)(H2,15,17,18)
InChIKeyOUIABVDOFZQUIF-UHFFFAOYSA-N
MW270.42 g/mol
LogP1.65
Rot. Bonds9

About 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide

2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide (PubChem CID 111195280) has the molecular formula C14H30N4O and a molecular weight of 270.42 g/mol. Its IUPAC name is 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide
PubChem CID111195280
Molecular FormulaC14H30N4O
Molecular Weight270.42 g/mol
Exact Mass270.24
IUPAC Name2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide
SMILESCCCCCC(C)N/C(=N/C)NCC(=O)NCCC
InChIInChI=1S/C14H30N4O/c1-5-7-8-9-12(3)18-14(15-4)17-11-13(19)16-10-6-2/h12H,5-11H2,1-4H3,(H,16,19)(H2,15,17,18)
InChIKeyOUIABVDOFZQUIF-UHFFFAOYSA-N
XLogP1.65
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide;hydroiodide
CID 111195279
N-(2-methoxyethyl)-2-[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]acetamide
CID 111212331
2-methyl-1-octan-2-yl-3-propylguanidine
CID 111212541
N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111195269
N-cyclohexyl-2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]acetamide
CID 111195692
N-(furan-2-ylmethyl)-2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]acetamide
CID 111195464
2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N-propylacetamide
CID 111212817
methyl 3-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]propanoate
CID 111195200
methyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate
CID 111195178
2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
CID 110999827
N-cyclopropyl-4-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]butanamide
CID 111195048
2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide
CID 111970986

Frequently Asked Questions

What is the IUPAC name of 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide?
The IUPAC name of 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide (CID 111195280) is 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide.
What is the SMILES notation for 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide?
The canonical SMILES for 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide is CCCCCC(C)N/C(=N/C)NCC(=O)NCCC.
What is the InChIKey of 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide?
The InChIKey is OUIABVDOFZQUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O/c1-5-7-8-9-12(3)18-14(15-4)17-11-13(19)16-10-6-2/h12H,5-11H2,1-4H3,(H,16,19)(H2,15,17,18).
What are the key properties of 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide?
2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide has a molecular weight of 270.42 g/mol, XLogP of 1.65, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]-N-propylacetamide is sourced from PubChem (CID 111195280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).