azane;2-cyclohexylacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide

C23H40N4O6 — CID 157303089

IUPACazane;2-cyclohexylacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide
SMILESCC(=O)Nc1ccc(C=O)cc1.N.NCCCC[C@H](N)C(=O)O.O=C(O)CC1CCCCC1
InChIInChI=1S/C9H9NO2.C8H14O2.C6H14N2O2.H3N/c1-7(12)10-9-4-2-8(6-11)3-5-9;9-8(10)6-7-4-2-1-3-5-7;7-4-2-1-3-5(8)6(9)10;/h2-6H,1H3,(H,10,12);7H,1-6H2,(H,9,10);5H,1-4,7-8H2,(H,9,10);1H3/t;;5-;/m..0./s1
InChIKeyBCDBHOAQQKDUCF-BAHCQAMFSA-N
MW468.60 g/mol
LogP3.19
Rot. Bonds9

About azane;2-cyclohexylacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide

azane;2-cyclohexylacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide (PubChem CID 157303089) has the molecular formula C23H40N4O6 and a molecular weight of 468.60 g/mol. Its IUPAC name is azane;2-cyclohexylacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide.

Molecular Properties

Compound Nameazane;2-cyclohexylacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide
PubChem CID157303089
Molecular FormulaC23H40N4O6
Molecular Weight468.60 g/mol
Exact Mass468.29
IUPAC Nameazane;2-cyclohexylacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide
SMILESCC(=O)Nc1ccc(C=O)cc1.N.NCCCC[C@H](N)C(=O)O.O=C(O)CC1CCCCC1
InChIInChI=1S/C9H9NO2.C8H14O2.C6H14N2O2.H3N/c1-7(12)10-9-4-2-8(6-11)3-5-9;9-8(10)6-7-4-2-1-3-5-7;7-4-2-1-3-5(8)6(9)10;/h2-6H,1H3,(H,10,12);7H,1-6H2,(H,9,10);5H,1-4,7-8H2,(H,9,10);1H3/t;;5-;/m..0./s1
InChIKeyBCDBHOAQQKDUCF-BAHCQAMFSA-N
XLogP3.19
TPSA207.81 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 53.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze azane;2-cyclohexylacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide with MolForge

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Related Compounds

2-cyclohexylacetic acid;2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine
CID 173277115
butanoic acid;cyclohexanamine;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide
CID 159215099
azane;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;oxolane-2,5-dione
CID 158471624
cyclohexanamine;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;4-methoxybenzoic acid
CID 159343017
2-aminoacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;(2-methoxyphenyl)methanamine
CID 173277145
2-(4-bromophenyl)acetic acid;2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine
CID 173277185
2-aminoacetic acid;azane;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide
CID 173288282
4-chlorobenzoic acid;cyclohexanamine;2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide
CID 173277175
cyclohexanamine;(2S)-2,5-diaminopentanoic acid;hydron;4-phenylbenzaldehyde
CID 173276644
azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide
CID 159045460
azane;(2S)-2,5-diaminopentanoic acid;4-hydroxybenzaldehyde
CID 161228325
(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-naphthalen-2-ylacetic acid;2-phenylethanamine
CID 159642614

Frequently Asked Questions

What is the IUPAC name of azane;2-cyclohexylacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide?
The IUPAC name of azane;2-cyclohexylacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide (CID 157303089) is azane;2-cyclohexylacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide.
What is the SMILES notation for azane;2-cyclohexylacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide?
The canonical SMILES for azane;2-cyclohexylacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide is CC(=O)Nc1ccc(C=O)cc1.N.NCCCC[C@H](N)C(=O)O.O=C(O)CC1CCCCC1.
What is the InChIKey of azane;2-cyclohexylacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide?
The InChIKey is BCDBHOAQQKDUCF-BAHCQAMFSA-N. The full InChI is InChI=1S/C9H9NO2.C8H14O2.C6H14N2O2.H3N/c1-7(12)10-9-4-2-8(6-11)3-5-9;9-8(10)6-7-4-2-1-3-5-7;7-4-2-1-3-5(8)6(9)10;/h2-6H,1H3,(H,10,12);7H,1-6H2,(H,9,10);5H,1-4,7-8H2,(H,9,10);1H3/t;;5-;/m..0./s1.
What are the key properties of azane;2-cyclohexylacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide?
azane;2-cyclohexylacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide has a molecular weight of 468.60 g/mol, XLogP of 3.19, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-cyclohexylacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide is sourced from PubChem (CID 157303089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).