N-methyl-2-(N'-methylcarbamimidoyl)-3-methyliminopentanediamide

C9H17N5O2 — CID 123436862

IUPACN-methyl-2-(N'-methylcarbamimidoyl)-3-methyliminopentanediamide
SMILESC/N=C(\N)C(C(=O)NC)/C(CC(N)=O)=N/C
InChIInChI=1S/C9H17N5O2/c1-12-5(4-6(10)15)7(8(11)13-2)9(16)14-3/h7H,4H2,1-3H3,(H2,10,15)(H2,11,13)(H,14,16)/b12-5+
InChIKeyRSMNBOWQHGZIGJ-LFYBBSHMSA-N
MW227.27 g/mol
LogP-1.72
Rot. Bonds5

About N-methyl-2-(N'-methylcarbamimidoyl)-3-methyliminopentanediamide

N-methyl-2-(N'-methylcarbamimidoyl)-3-methyliminopentanediamide (PubChem CID 123436862) has the molecular formula C9H17N5O2 and a molecular weight of 227.27 g/mol. Its IUPAC name is N-methyl-2-(N'-methylcarbamimidoyl)-3-methyliminopentanediamide.

Molecular Properties

Compound NameN-methyl-2-(N'-methylcarbamimidoyl)-3-methyliminopentanediamide
PubChem CID123436862
Molecular FormulaC9H17N5O2
Molecular Weight227.27 g/mol
Exact Mass227.14
IUPAC NameN-methyl-2-(N'-methylcarbamimidoyl)-3-methyliminopentanediamide
SMILESC/N=C(\N)C(C(=O)NC)/C(CC(N)=O)=N/C
InChIInChI=1S/C9H17N5O2/c1-12-5(4-6(10)15)7(8(11)13-2)9(16)14-3/h7H,4H2,1-3H3,(H2,10,15)(H2,11,13)(H,14,16)/b12-5+
InChIKeyRSMNBOWQHGZIGJ-LFYBBSHMSA-N
XLogP-1.72
TPSA122.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 5-1.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(N'-methylcarbamimidoyl)-3-methyliminopentanediamide?
The IUPAC name of N-methyl-2-(N'-methylcarbamimidoyl)-3-methyliminopentanediamide (CID 123436862) is N-methyl-2-(N'-methylcarbamimidoyl)-3-methyliminopentanediamide.
What is the SMILES notation for N-methyl-2-(N'-methylcarbamimidoyl)-3-methyliminopentanediamide?
The canonical SMILES for N-methyl-2-(N'-methylcarbamimidoyl)-3-methyliminopentanediamide is C/N=C(\N)C(C(=O)NC)/C(CC(N)=O)=N/C.
What is the InChIKey of N-methyl-2-(N'-methylcarbamimidoyl)-3-methyliminopentanediamide?
The InChIKey is RSMNBOWQHGZIGJ-LFYBBSHMSA-N. The full InChI is InChI=1S/C9H17N5O2/c1-12-5(4-6(10)15)7(8(11)13-2)9(16)14-3/h7H,4H2,1-3H3,(H2,10,15)(H2,11,13)(H,14,16)/b12-5+.
What are the key properties of N-methyl-2-(N'-methylcarbamimidoyl)-3-methyliminopentanediamide?
N-methyl-2-(N'-methylcarbamimidoyl)-3-methyliminopentanediamide has a molecular weight of 227.27 g/mol, XLogP of -1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(N'-methylcarbamimidoyl)-3-methyliminopentanediamide is sourced from PubChem (CID 123436862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).