N-(aminomethylidene)-N'-(5-amino-2-methylphenyl)-4-(1-ethoxyethenyl)-3-methyl-1H-pyrrole-2-carboximidamide

C18H23N5O — CID 142896081

IUPACN-(aminomethylidene)-N'-(5-amino-2-methylphenyl)-4-(1-ethoxyethenyl)-3-methyl-1H-pyrrole-2-carboximidamide
SMILESC=C(OCC)c1c[nH]c(C(=N/c2cc(N)ccc2C)/N=C/N)c1C
InChIInChI=1S/C18H23N5O/c1-5-24-13(4)15-9-21-17(12(15)3)18(22-10-19)23-16-8-14(20)7-6-11(16)2/h6-10,21H,4-5,20H2,1-3H3,(H2,19,22,23)
InChIKeyPMIVGNGEAWSDMT-UHFFFAOYSA-N
MW325.42 g/mol
LogP3.29
Rot. Bonds5

About N-(aminomethylidene)-N'-(5-amino-2-methylphenyl)-4-(1-ethoxyethenyl)-3-methyl-1H-pyrrole-2-carboximidamide

N-(aminomethylidene)-N'-(5-amino-2-methylphenyl)-4-(1-ethoxyethenyl)-3-methyl-1H-pyrrole-2-carboximidamide (PubChem CID 142896081) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is N-(aminomethylidene)-N'-(5-amino-2-methylphenyl)-4-(1-ethoxyethenyl)-3-methyl-1H-pyrrole-2-carboximidamide.

Molecular Properties

Compound NameN-(aminomethylidene)-N'-(5-amino-2-methylphenyl)-4-(1-ethoxyethenyl)-3-methyl-1H-pyrrole-2-carboximidamide
PubChem CID142896081
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC NameN-(aminomethylidene)-N'-(5-amino-2-methylphenyl)-4-(1-ethoxyethenyl)-3-methyl-1H-pyrrole-2-carboximidamide
SMILESC=C(OCC)c1c[nH]c(C(=N/c2cc(N)ccc2C)/N=C/N)c1C
InChIInChI=1S/C18H23N5O/c1-5-24-13(4)15-9-21-17(12(15)3)18(22-10-19)23-16-8-14(20)7-6-11(16)2/h6-10,21H,4-5,20H2,1-3H3,(H2,19,22,23)
InChIKeyPMIVGNGEAWSDMT-UHFFFAOYSA-N
XLogP3.29
TPSA101.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(aminomethylidene)-N'-(5-amino-2-methylphenyl)-4-(1-ethoxyethenyl)-3-methyl-1H-pyrrole-2-carboximidamide?
The IUPAC name of N-(aminomethylidene)-N'-(5-amino-2-methylphenyl)-4-(1-ethoxyethenyl)-3-methyl-1H-pyrrole-2-carboximidamide (CID 142896081) is N-(aminomethylidene)-N'-(5-amino-2-methylphenyl)-4-(1-ethoxyethenyl)-3-methyl-1H-pyrrole-2-carboximidamide.
What is the SMILES notation for N-(aminomethylidene)-N'-(5-amino-2-methylphenyl)-4-(1-ethoxyethenyl)-3-methyl-1H-pyrrole-2-carboximidamide?
The canonical SMILES for N-(aminomethylidene)-N'-(5-amino-2-methylphenyl)-4-(1-ethoxyethenyl)-3-methyl-1H-pyrrole-2-carboximidamide is C=C(OCC)c1c[nH]c(C(=N/c2cc(N)ccc2C)/N=C/N)c1C.
What is the InChIKey of N-(aminomethylidene)-N'-(5-amino-2-methylphenyl)-4-(1-ethoxyethenyl)-3-methyl-1H-pyrrole-2-carboximidamide?
The InChIKey is PMIVGNGEAWSDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-5-24-13(4)15-9-21-17(12(15)3)18(22-10-19)23-16-8-14(20)7-6-11(16)2/h6-10,21H,4-5,20H2,1-3H3,(H2,19,22,23).
What are the key properties of N-(aminomethylidene)-N'-(5-amino-2-methylphenyl)-4-(1-ethoxyethenyl)-3-methyl-1H-pyrrole-2-carboximidamide?
N-(aminomethylidene)-N'-(5-amino-2-methylphenyl)-4-(1-ethoxyethenyl)-3-methyl-1H-pyrrole-2-carboximidamide has a molecular weight of 325.42 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethylidene)-N'-(5-amino-2-methylphenyl)-4-(1-ethoxyethenyl)-3-methyl-1H-pyrrole-2-carboximidamide is sourced from PubChem (CID 142896081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).