4-chlorobenzoic acid;cyclohexanamine;2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide

C29H43ClN4O6 — CID 173277175

IUPAC4-chlorobenzoic acid;cyclohexanamine;2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide
SMILESCCCC(=O)Nc1ccc(C=O)cc1.NC1CCCCC1.NCCCC(N)C(=O)O.O=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13NO2.C7H5ClO2.C6H13N.C5H12N2O2/c1-2-3-11(14)12-10-6-4-9(8-13)5-7-10;8-6-3-1-5(2-4-6)7(9)10;7-6-4-2-1-3-5-6;6-3-1-2-4(7)5(8)9/h4-8H,2-3H2,1H3,(H,12,14);1-4H,(H,9,10);6H,1-5,7H2;4H,1-3,6-7H2,(H,8,9)
InChIKeyDGOFNLIQXMTYIS-UHFFFAOYSA-N
MW579.14 g/mol
LogP4.69
Rot. Bonds9

About 4-chlorobenzoic acid;cyclohexanamine;2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide

4-chlorobenzoic acid;cyclohexanamine;2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide (PubChem CID 173277175) has the molecular formula C29H43ClN4O6 and a molecular weight of 579.14 g/mol. Its IUPAC name is 4-chlorobenzoic acid;cyclohexanamine;2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide.

Molecular Properties

Compound Name4-chlorobenzoic acid;cyclohexanamine;2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide
PubChem CID173277175
Molecular FormulaC29H43ClN4O6
Molecular Weight579.14 g/mol
Exact Mass578.29
IUPAC Name4-chlorobenzoic acid;cyclohexanamine;2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide
SMILESCCCC(=O)Nc1ccc(C=O)cc1.NC1CCCCC1.NCCCC(N)C(=O)O.O=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13NO2.C7H5ClO2.C6H13N.C5H12N2O2/c1-2-3-11(14)12-10-6-4-9(8-13)5-7-10;8-6-3-1-5(2-4-6)7(9)10;7-6-4-2-1-3-5-6;6-3-1-2-4(7)5(8)9/h4-8H,2-3H2,1H3,(H,12,14);1-4H,(H,9,10);6H,1-5,7H2;4H,1-3,6-7H2,(H,8,9)
InChIKeyDGOFNLIQXMTYIS-UHFFFAOYSA-N
XLogP4.69
TPSA198.83 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.14
LogP ≤ 54.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzoic acid;cyclohexanamine;2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide?
The IUPAC name of 4-chlorobenzoic acid;cyclohexanamine;2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide (CID 173277175) is 4-chlorobenzoic acid;cyclohexanamine;2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide.
What is the SMILES notation for 4-chlorobenzoic acid;cyclohexanamine;2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide?
The canonical SMILES for 4-chlorobenzoic acid;cyclohexanamine;2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide is CCCC(=O)Nc1ccc(C=O)cc1.NC1CCCCC1.NCCCC(N)C(=O)O.O=C(O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzoic acid;cyclohexanamine;2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide?
The InChIKey is DGOFNLIQXMTYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2.C7H5ClO2.C6H13N.C5H12N2O2/c1-2-3-11(14)12-10-6-4-9(8-13)5-7-10;8-6-3-1-5(2-4-6)7(9)10;7-6-4-2-1-3-5-6;6-3-1-2-4(7)5(8)9/h4-8H,2-3H2,1H3,(H,12,14);1-4H,(H,9,10);6H,1-5,7H2;4H,1-3,6-7H2,(H,8,9).
What are the key properties of 4-chlorobenzoic acid;cyclohexanamine;2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide?
4-chlorobenzoic acid;cyclohexanamine;2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide has a molecular weight of 579.14 g/mol, XLogP of 4.69, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzoic acid;cyclohexanamine;2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide is sourced from PubChem (CID 173277175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).