N-[(2E,4Z)-1-amino-2-methylhepta-2,4,6-trienylidene]cyclopenta-1,2,4-triene-1-carboximidamide

C14H15N3 — CID 118641902

IUPACN-[(2E,4Z)-1-amino-2-methylhepta-2,4,6-trienylidene]cyclopenta-1,2,4-triene-1-carboximidamide
SMILES[H]/N=C(/N=C(N)/C(C)=C/C=C\C=C)C1=C=CC=C1
InChIInChI=1S/C14H15N3/c1-3-4-5-8-11(2)13(15)17-14(16)12-9-6-7-10-12/h3-9H,1H2,2H3,(H3,15,16,17)/b5-4-,11-8+
InChIKeyWXCKUGSAAAIKFQ-LGXSBLIVSA-N
MW225.30 g/mol
LogP2.66
Rot. Bonds4

About N-[(2E,4Z)-1-amino-2-methylhepta-2,4,6-trienylidene]cyclopenta-1,2,4-triene-1-carboximidamide

N-[(2E,4Z)-1-amino-2-methylhepta-2,4,6-trienylidene]cyclopenta-1,2,4-triene-1-carboximidamide (PubChem CID 118641902) has the molecular formula C14H15N3 and a molecular weight of 225.30 g/mol. Its IUPAC name is N-[(2E,4Z)-1-amino-2-methylhepta-2,4,6-trienylidene]cyclopenta-1,2,4-triene-1-carboximidamide.

Molecular Properties

Compound NameN-[(2E,4Z)-1-amino-2-methylhepta-2,4,6-trienylidene]cyclopenta-1,2,4-triene-1-carboximidamide
PubChem CID118641902
Molecular FormulaC14H15N3
Molecular Weight225.30 g/mol
Exact Mass225.13
IUPAC NameN-[(2E,4Z)-1-amino-2-methylhepta-2,4,6-trienylidene]cyclopenta-1,2,4-triene-1-carboximidamide
SMILES[H]/N=C(/N=C(N)/C(C)=C/C=C\C=C)C1=C=CC=C1
InChIInChI=1S/C14H15N3/c1-3-4-5-8-11(2)13(15)17-14(16)12-9-6-7-10-12/h3-9H,1H2,2H3,(H3,15,16,17)/b5-4-,11-8+
InChIKeyWXCKUGSAAAIKFQ-LGXSBLIVSA-N
XLogP2.66
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.30
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-1-amino-2-methylhepta-2,4,6-trienylidene]cyclopenta-1,2,4-triene-1-carboximidamide?
The IUPAC name of N-[(2E,4Z)-1-amino-2-methylhepta-2,4,6-trienylidene]cyclopenta-1,2,4-triene-1-carboximidamide (CID 118641902) is N-[(2E,4Z)-1-amino-2-methylhepta-2,4,6-trienylidene]cyclopenta-1,2,4-triene-1-carboximidamide.
What is the SMILES notation for N-[(2E,4Z)-1-amino-2-methylhepta-2,4,6-trienylidene]cyclopenta-1,2,4-triene-1-carboximidamide?
The canonical SMILES for N-[(2E,4Z)-1-amino-2-methylhepta-2,4,6-trienylidene]cyclopenta-1,2,4-triene-1-carboximidamide is [H]/N=C(/N=C(N)/C(C)=C/C=C\C=C)C1=C=CC=C1.
What is the InChIKey of N-[(2E,4Z)-1-amino-2-methylhepta-2,4,6-trienylidene]cyclopenta-1,2,4-triene-1-carboximidamide?
The InChIKey is WXCKUGSAAAIKFQ-LGXSBLIVSA-N. The full InChI is InChI=1S/C14H15N3/c1-3-4-5-8-11(2)13(15)17-14(16)12-9-6-7-10-12/h3-9H,1H2,2H3,(H3,15,16,17)/b5-4-,11-8+.
What are the key properties of N-[(2E,4Z)-1-amino-2-methylhepta-2,4,6-trienylidene]cyclopenta-1,2,4-triene-1-carboximidamide?
N-[(2E,4Z)-1-amino-2-methylhepta-2,4,6-trienylidene]cyclopenta-1,2,4-triene-1-carboximidamide has a molecular weight of 225.30 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-1-amino-2-methylhepta-2,4,6-trienylidene]cyclopenta-1,2,4-triene-1-carboximidamide is sourced from PubChem (CID 118641902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).