acetylene;N'-amino-2-[4-[1-(3,5,5,8,8-pentamethylnaphthalen-2-yl)cyclopropyl]phenyl]ethanimidamide

C28H35N3 — CID 142996445

IUPACacetylene;N'-amino-2-[4-[1-(3,5,5,8,8-pentamethylnaphthalen-2-yl)cyclopropyl]phenyl]ethanimidamide
SMILESC#C.Cc1cc2c(cc1C1(c3ccc(C/C(N)=N/N)cc3)CC1)C(C)(C)C=CC2(C)C
InChIInChI=1S/C26H33N3.C2H2/c1-17-14-21-22(25(4,5)11-10-24(21,2)3)16-20(17)26(12-13-26)19-8-6-18(7-9-19)15-23(27)29-28;1-2/h6-11,14,16H,12-13,15,28H2,1-5H3,(H2,27,29);1-2H
InChIKeyZCOWFPYSJBXURR-UHFFFAOYSA-N
MW413.61 g/mol
LogP5.22
Rot. Bonds4

About acetylene;N'-amino-2-[4-[1-(3,5,5,8,8-pentamethylnaphthalen-2-yl)cyclopropyl]phenyl]ethanimidamide

acetylene;N'-amino-2-[4-[1-(3,5,5,8,8-pentamethylnaphthalen-2-yl)cyclopropyl]phenyl]ethanimidamide (PubChem CID 142996445) has the molecular formula C28H35N3 and a molecular weight of 413.61 g/mol. Its IUPAC name is acetylene;N'-amino-2-[4-[1-(3,5,5,8,8-pentamethylnaphthalen-2-yl)cyclopropyl]phenyl]ethanimidamide.

Molecular Properties

Compound Nameacetylene;N'-amino-2-[4-[1-(3,5,5,8,8-pentamethylnaphthalen-2-yl)cyclopropyl]phenyl]ethanimidamide
PubChem CID142996445
Molecular FormulaC28H35N3
Molecular Weight413.61 g/mol
Exact Mass413.28
IUPAC Nameacetylene;N'-amino-2-[4-[1-(3,5,5,8,8-pentamethylnaphthalen-2-yl)cyclopropyl]phenyl]ethanimidamide
SMILESC#C.Cc1cc2c(cc1C1(c3ccc(C/C(N)=N/N)cc3)CC1)C(C)(C)C=CC2(C)C
InChIInChI=1S/C26H33N3.C2H2/c1-17-14-21-22(25(4,5)11-10-24(21,2)3)16-20(17)26(12-13-26)19-8-6-18(7-9-19)15-23(27)29-28;1-2/h6-11,14,16H,12-13,15,28H2,1-5H3,(H2,27,29);1-2H
InChIKeyZCOWFPYSJBXURR-UHFFFAOYSA-N
XLogP5.22
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;N'-amino-2-[4-[1-(3,5,5,8,8-pentamethylnaphthalen-2-yl)cyclopropyl]phenyl]ethanimidamide?
The IUPAC name of acetylene;N'-amino-2-[4-[1-(3,5,5,8,8-pentamethylnaphthalen-2-yl)cyclopropyl]phenyl]ethanimidamide (CID 142996445) is acetylene;N'-amino-2-[4-[1-(3,5,5,8,8-pentamethylnaphthalen-2-yl)cyclopropyl]phenyl]ethanimidamide.
What is the SMILES notation for acetylene;N'-amino-2-[4-[1-(3,5,5,8,8-pentamethylnaphthalen-2-yl)cyclopropyl]phenyl]ethanimidamide?
The canonical SMILES for acetylene;N'-amino-2-[4-[1-(3,5,5,8,8-pentamethylnaphthalen-2-yl)cyclopropyl]phenyl]ethanimidamide is C#C.Cc1cc2c(cc1C1(c3ccc(C/C(N)=N/N)cc3)CC1)C(C)(C)C=CC2(C)C.
What is the InChIKey of acetylene;N'-amino-2-[4-[1-(3,5,5,8,8-pentamethylnaphthalen-2-yl)cyclopropyl]phenyl]ethanimidamide?
The InChIKey is ZCOWFPYSJBXURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3.C2H2/c1-17-14-21-22(25(4,5)11-10-24(21,2)3)16-20(17)26(12-13-26)19-8-6-18(7-9-19)15-23(27)29-28;1-2/h6-11,14,16H,12-13,15,28H2,1-5H3,(H2,27,29);1-2H.
What are the key properties of acetylene;N'-amino-2-[4-[1-(3,5,5,8,8-pentamethylnaphthalen-2-yl)cyclopropyl]phenyl]ethanimidamide?
acetylene;N'-amino-2-[4-[1-(3,5,5,8,8-pentamethylnaphthalen-2-yl)cyclopropyl]phenyl]ethanimidamide has a molecular weight of 413.61 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N'-amino-2-[4-[1-(3,5,5,8,8-pentamethylnaphthalen-2-yl)cyclopropyl]phenyl]ethanimidamide is sourced from PubChem (CID 142996445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).