2-cyclohexylacetic acid;2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine

C30H46N4O6 — CID 173277115

IUPAC2-cyclohexylacetic acid;2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine
SMILESCC(=O)Nc1ccc(C=O)cc1.NCCCC(N)C(=O)O.NCCc1ccccc1.O=C(O)CC1CCCCC1
InChIInChI=1S/C9H9NO2.C8H11N.C8H14O2.C5H12N2O2/c1-7(12)10-9-4-2-8(6-11)3-5-9;9-7-6-8-4-2-1-3-5-8;9-8(10)6-7-4-2-1-3-5-7;6-3-1-2-4(7)5(8)9/h2-6H,1H3,(H,10,12);1-5H,6-7,9H2;7H,1-6H2,(H,9,10);4H,1-3,6-7H2,(H,8,9)
InChIKeyXOLAOZCPWOUBGL-UHFFFAOYSA-N
MW558.72 g/mol
LogP3.82
Rot. Bonds10

About 2-cyclohexylacetic acid;2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine

2-cyclohexylacetic acid;2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine (PubChem CID 173277115) has the molecular formula C30H46N4O6 and a molecular weight of 558.72 g/mol. Its IUPAC name is 2-cyclohexylacetic acid;2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine.

Molecular Properties

Compound Name2-cyclohexylacetic acid;2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine
PubChem CID173277115
Molecular FormulaC30H46N4O6
Molecular Weight558.72 g/mol
Exact Mass558.34
IUPAC Name2-cyclohexylacetic acid;2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine
SMILESCC(=O)Nc1ccc(C=O)cc1.NCCCC(N)C(=O)O.NCCc1ccccc1.O=C(O)CC1CCCCC1
InChIInChI=1S/C9H9NO2.C8H11N.C8H14O2.C5H12N2O2/c1-7(12)10-9-4-2-8(6-11)3-5-9;9-7-6-8-4-2-1-3-5-8;9-8(10)6-7-4-2-1-3-5-7;6-3-1-2-4(7)5(8)9/h2-6H,1H3,(H,10,12);1-5H,6-7,9H2;7H,1-6H2,(H,9,10);4H,1-3,6-7H2,(H,8,9)
InChIKeyXOLAOZCPWOUBGL-UHFFFAOYSA-N
XLogP3.82
TPSA198.83 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 53.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

azane;2-cyclohexylacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide
CID 157303089
(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-naphthalen-2-ylacetic acid;2-phenylethanamine
CID 159642614
2-(4-bromophenyl)acetic acid;2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine
CID 173277185
butanoic acid;cyclohexanamine;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide
CID 159215099
cyclohexanamine;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;4-methoxybenzoic acid
CID 159343017
cyclohexanamine;(2S)-2,5-diaminopentanoic acid;hydron;4-phenylbenzaldehyde
CID 173276644
azane;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;oxolane-2,5-dione
CID 158471624
2-(4-bromophenyl)acetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide;2-phenylethanamine
CID 160618848
4-butoxybenzaldehyde;2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine
CID 173287739
2-aminoacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;(2-methoxyphenyl)methanamine
CID 173277145
4-chlorobenzoic acid;cyclohexanamine;2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide
CID 173277175
2,5-diaminopentanoic acid;4-nitrobenzaldehyde;2-phenylacetic acid;2-phenylethanamine
CID 173277036

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylacetic acid;2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine?
The IUPAC name of 2-cyclohexylacetic acid;2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine (CID 173277115) is 2-cyclohexylacetic acid;2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine.
What is the SMILES notation for 2-cyclohexylacetic acid;2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine?
The canonical SMILES for 2-cyclohexylacetic acid;2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine is CC(=O)Nc1ccc(C=O)cc1.NCCCC(N)C(=O)O.NCCc1ccccc1.O=C(O)CC1CCCCC1.
What is the InChIKey of 2-cyclohexylacetic acid;2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine?
The InChIKey is XOLAOZCPWOUBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2.C8H11N.C8H14O2.C5H12N2O2/c1-7(12)10-9-4-2-8(6-11)3-5-9;9-7-6-8-4-2-1-3-5-8;9-8(10)6-7-4-2-1-3-5-7;6-3-1-2-4(7)5(8)9/h2-6H,1H3,(H,10,12);1-5H,6-7,9H2;7H,1-6H2,(H,9,10);4H,1-3,6-7H2,(H,8,9).
What are the key properties of 2-cyclohexylacetic acid;2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine?
2-cyclohexylacetic acid;2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine has a molecular weight of 558.72 g/mol, XLogP of 3.82, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylacetic acid;2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine is sourced from PubChem (CID 173277115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).