6-formamidohexanoic acid;3-methylbenzenecarboximidamide;5-(4-methylphenyl)-1H-pyridin-2-one

C27H34N4O4 — CID 142063231

IUPAC6-formamidohexanoic acid;3-methylbenzenecarboximidamide;5-(4-methylphenyl)-1H-pyridin-2-one
SMILESCc1ccc(-c2ccc(=O)[nH]c2)cc1.O=CNCCCCCC(=O)O.[H]/N=C(\N)c1cccc(C)c1
InChIInChI=1S/C12H11NO.C8H10N2.C7H13NO3/c1-9-2-4-10(5-3-9)11-6-7-12(14)13-8-11;1-6-3-2-4-7(5-6)8(9)10;9-6-8-5-3-1-2-4-7(10)11/h2-8H,1H3,(H,13,14);2-5H,1H3,(H3,9,10);6H,1-5H2,(H,8,9)(H,10,11)
InChIKeyZXHCFAHYCSBXPJ-UHFFFAOYSA-N
MW478.59 g/mol
LogP4.01
Rot. Bonds9

About 6-formamidohexanoic acid;3-methylbenzenecarboximidamide;5-(4-methylphenyl)-1H-pyridin-2-one

6-formamidohexanoic acid;3-methylbenzenecarboximidamide;5-(4-methylphenyl)-1H-pyridin-2-one (PubChem CID 142063231) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 6-formamidohexanoic acid;3-methylbenzenecarboximidamide;5-(4-methylphenyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-formamidohexanoic acid;3-methylbenzenecarboximidamide;5-(4-methylphenyl)-1H-pyridin-2-one
PubChem CID142063231
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name6-formamidohexanoic acid;3-methylbenzenecarboximidamide;5-(4-methylphenyl)-1H-pyridin-2-one
SMILESCc1ccc(-c2ccc(=O)[nH]c2)cc1.O=CNCCCCCC(=O)O.[H]/N=C(\N)c1cccc(C)c1
InChIInChI=1S/C12H11NO.C8H10N2.C7H13NO3/c1-9-2-4-10(5-3-9)11-6-7-12(14)13-8-11;1-6-3-2-4-7(5-6)8(9)10;9-6-8-5-3-1-2-4-7(10)11/h2-8H,1H3,(H,13,14);2-5H,1H3,(H3,9,10);6H,1-5H2,(H,8,9)(H,10,11)
InChIKeyZXHCFAHYCSBXPJ-UHFFFAOYSA-N
XLogP4.01
TPSA149.13 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 6-formamidohexanoic acid;3-methylbenzenecarboximidamide;5-(4-methylphenyl)-1H-pyridin-2-one?
The IUPAC name of 6-formamidohexanoic acid;3-methylbenzenecarboximidamide;5-(4-methylphenyl)-1H-pyridin-2-one (CID 142063231) is 6-formamidohexanoic acid;3-methylbenzenecarboximidamide;5-(4-methylphenyl)-1H-pyridin-2-one.
What is the SMILES notation for 6-formamidohexanoic acid;3-methylbenzenecarboximidamide;5-(4-methylphenyl)-1H-pyridin-2-one?
The canonical SMILES for 6-formamidohexanoic acid;3-methylbenzenecarboximidamide;5-(4-methylphenyl)-1H-pyridin-2-one is Cc1ccc(-c2ccc(=O)[nH]c2)cc1.O=CNCCCCCC(=O)O.[H]/N=C(\N)c1cccc(C)c1.
What is the InChIKey of 6-formamidohexanoic acid;3-methylbenzenecarboximidamide;5-(4-methylphenyl)-1H-pyridin-2-one?
The InChIKey is ZXHCFAHYCSBXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO.C8H10N2.C7H13NO3/c1-9-2-4-10(5-3-9)11-6-7-12(14)13-8-11;1-6-3-2-4-7(5-6)8(9)10;9-6-8-5-3-1-2-4-7(10)11/h2-8H,1H3,(H,13,14);2-5H,1H3,(H3,9,10);6H,1-5H2,(H,8,9)(H,10,11).
What are the key properties of 6-formamidohexanoic acid;3-methylbenzenecarboximidamide;5-(4-methylphenyl)-1H-pyridin-2-one?
6-formamidohexanoic acid;3-methylbenzenecarboximidamide;5-(4-methylphenyl)-1H-pyridin-2-one has a molecular weight of 478.59 g/mol, XLogP of 4.01, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-formamidohexanoic acid;3-methylbenzenecarboximidamide;5-(4-methylphenyl)-1H-pyridin-2-one is sourced from PubChem (CID 142063231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).