N'-[1-[(5-ethylcyclohepta-1,4,6-trien-1-yl)amino]propan-2-yl]propanimidamide

C15H25N3 — CID 146328986

IUPACN'-[1-[(5-ethylcyclohepta-1,4,6-trien-1-yl)amino]propan-2-yl]propanimidamide
SMILESCCC1=CCC=C(NCC(C)/N=C(/N)CC)C=C1
InChIInChI=1S/C15H25N3/c1-4-13-7-6-8-14(10-9-13)17-11-12(3)18-15(16)5-2/h7-10,12,17H,4-6,11H2,1-3H3,(H2,16,18)
InChIKeyPZVKFQZYWIKHEU-UHFFFAOYSA-N
MW247.39 g/mol
LogP2.91
Rot. Bonds6

About N'-[1-[(5-ethylcyclohepta-1,4,6-trien-1-yl)amino]propan-2-yl]propanimidamide

N'-[1-[(5-ethylcyclohepta-1,4,6-trien-1-yl)amino]propan-2-yl]propanimidamide (PubChem CID 146328986) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is N'-[1-[(5-ethylcyclohepta-1,4,6-trien-1-yl)amino]propan-2-yl]propanimidamide.

Molecular Properties

Compound NameN'-[1-[(5-ethylcyclohepta-1,4,6-trien-1-yl)amino]propan-2-yl]propanimidamide
PubChem CID146328986
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC NameN'-[1-[(5-ethylcyclohepta-1,4,6-trien-1-yl)amino]propan-2-yl]propanimidamide
SMILESCCC1=CCC=C(NCC(C)/N=C(/N)CC)C=C1
InChIInChI=1S/C15H25N3/c1-4-13-7-6-8-14(10-9-13)17-11-12(3)18-15(16)5-2/h7-10,12,17H,4-6,11H2,1-3H3,(H2,16,18)
InChIKeyPZVKFQZYWIKHEU-UHFFFAOYSA-N
XLogP2.91
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'-[1-[(5-ethylcyclohepta-1,4,6-trien-1-yl)amino]propan-2-yl]propanimidamide?
The IUPAC name of N'-[1-[(5-ethylcyclohepta-1,4,6-trien-1-yl)amino]propan-2-yl]propanimidamide (CID 146328986) is N'-[1-[(5-ethylcyclohepta-1,4,6-trien-1-yl)amino]propan-2-yl]propanimidamide.
What is the SMILES notation for N'-[1-[(5-ethylcyclohepta-1,4,6-trien-1-yl)amino]propan-2-yl]propanimidamide?
The canonical SMILES for N'-[1-[(5-ethylcyclohepta-1,4,6-trien-1-yl)amino]propan-2-yl]propanimidamide is CCC1=CCC=C(NCC(C)/N=C(/N)CC)C=C1.
What is the InChIKey of N'-[1-[(5-ethylcyclohepta-1,4,6-trien-1-yl)amino]propan-2-yl]propanimidamide?
The InChIKey is PZVKFQZYWIKHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3/c1-4-13-7-6-8-14(10-9-13)17-11-12(3)18-15(16)5-2/h7-10,12,17H,4-6,11H2,1-3H3,(H2,16,18).
What are the key properties of N'-[1-[(5-ethylcyclohepta-1,4,6-trien-1-yl)amino]propan-2-yl]propanimidamide?
N'-[1-[(5-ethylcyclohepta-1,4,6-trien-1-yl)amino]propan-2-yl]propanimidamide has a molecular weight of 247.39 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[(5-ethylcyclohepta-1,4,6-trien-1-yl)amino]propan-2-yl]propanimidamide is sourced from PubChem (CID 146328986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).