acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile

C33H47N5O3 — CID 144713166

IUPACacetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile
SMILESC#C.C#N.CC(C)(C)OC=O.CC1CCC(c2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2)CC1
InChIInChI=1S/C25H34N4O.C5H10O2.C2H2.CHN/c1-17-7-9-18(10-8-17)19-11-13-21(14-12-19)29-24(26)23-22(15-16-27-25(23)30)28-20-5-3-2-4-6-20;1-5(2,3)7-4-6;2*1-2/h11-18,20H,2-10H2,1H3,(H2,26,29)(H2,27,28,30);4H,1-3H3;1-2H;1H
InChIKeyFYHRQKDMWSOBNF-UHFFFAOYSA-N
MW561.77 g/mol
LogP6.80
Rot. Bonds6

About acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile

acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile (PubChem CID 144713166) has the molecular formula C33H47N5O3 and a molecular weight of 561.77 g/mol. Its IUPAC name is acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile.

Molecular Properties

Compound Nameacetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile
PubChem CID144713166
Molecular FormulaC33H47N5O3
Molecular Weight561.77 g/mol
Exact Mass561.37
IUPAC Nameacetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile
SMILESC#C.C#N.CC(C)(C)OC=O.CC1CCC(c2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2)CC1
InChIInChI=1S/C25H34N4O.C5H10O2.C2H2.CHN/c1-17-7-9-18(10-8-17)19-11-13-21(14-12-19)29-24(26)23-22(15-16-27-25(23)30)28-20-5-3-2-4-6-20;1-5(2,3)7-4-6;2*1-2/h11-18,20H,2-10H2,1H3,(H2,26,29)(H2,27,28,30);4H,1-3H3;1-2H;1H
InChIKeyFYHRQKDMWSOBNF-UHFFFAOYSA-N
XLogP6.80
TPSA133.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile?
The IUPAC name of acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile (CID 144713166) is acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile.
What is the SMILES notation for acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile?
The canonical SMILES for acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile is C#C.C#N.CC(C)(C)OC=O.CC1CCC(c2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2)CC1.
What is the InChIKey of acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile?
The InChIKey is FYHRQKDMWSOBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O.C5H10O2.C2H2.CHN/c1-17-7-9-18(10-8-17)19-11-13-21(14-12-19)29-24(26)23-22(15-16-27-25(23)30)28-20-5-3-2-4-6-20;1-5(2,3)7-4-6;2*1-2/h11-18,20H,2-10H2,1H3,(H2,26,29)(H2,27,28,30);4H,1-3H3;1-2H;1H.
What are the key properties of acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile?
acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile has a molecular weight of 561.77 g/mol, XLogP of 6.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile is sourced from PubChem (CID 144713166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).