N-cyclohexyl-N-(cyclohexylcarbamoyl)-4-pyren-1-ylbutanamide

C33H38N2O2 — CID 139087661

IUPACN-cyclohexyl-N-(cyclohexylcarbamoyl)-4-pyren-1-ylbutanamide
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)N(C(=O)NC1CCCCC1)C1CCCCC1
InChIInChI=1S/C33H38N2O2/c36-30(35(28-14-5-2-6-15-28)33(37)34-27-12-3-1-4-13-27)16-8-9-23-17-18-26-20-19-24-10-7-11-25-21-22-29(23)32(26)31(24)25/h7,10-11,17-22,27-28H,1-6,8-9,12-16H2,(H,34,37)
InChIKeyZCIHOKGIVNRMOX-UHFFFAOYSA-N
MW494.68 g/mol
LogP8.11
Rot. Bonds6

About N-cyclohexyl-N-(cyclohexylcarbamoyl)-4-pyren-1-ylbutanamide

N-cyclohexyl-N-(cyclohexylcarbamoyl)-4-pyren-1-ylbutanamide (PubChem CID 139087661) has the molecular formula C33H38N2O2 and a molecular weight of 494.68 g/mol. Its IUPAC name is N-cyclohexyl-N-(cyclohexylcarbamoyl)-4-pyren-1-ylbutanamide.

Molecular Properties

Compound NameN-cyclohexyl-N-(cyclohexylcarbamoyl)-4-pyren-1-ylbutanamide
PubChem CID139087661
Molecular FormulaC33H38N2O2
Molecular Weight494.68 g/mol
Exact Mass494.29
IUPAC NameN-cyclohexyl-N-(cyclohexylcarbamoyl)-4-pyren-1-ylbutanamide
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)N(C(=O)NC1CCCCC1)C1CCCCC1
InChIInChI=1S/C33H38N2O2/c36-30(35(28-14-5-2-6-15-28)33(37)34-27-12-3-1-4-13-27)16-8-9-23-17-18-26-20-19-24-10-7-11-25-21-22-29(23)32(26)31(24)25/h7,10-11,17-22,27-28H,1-6,8-9,12-16H2,(H,34,37)
InChIKeyZCIHOKGIVNRMOX-UHFFFAOYSA-N
XLogP8.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-(cyclohexylcarbamoyl)-4-pyren-1-ylbutanamide?
The IUPAC name of N-cyclohexyl-N-(cyclohexylcarbamoyl)-4-pyren-1-ylbutanamide (CID 139087661) is N-cyclohexyl-N-(cyclohexylcarbamoyl)-4-pyren-1-ylbutanamide.
What is the SMILES notation for N-cyclohexyl-N-(cyclohexylcarbamoyl)-4-pyren-1-ylbutanamide?
The canonical SMILES for N-cyclohexyl-N-(cyclohexylcarbamoyl)-4-pyren-1-ylbutanamide is O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)N(C(=O)NC1CCCCC1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-(cyclohexylcarbamoyl)-4-pyren-1-ylbutanamide?
The InChIKey is ZCIHOKGIVNRMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O2/c36-30(35(28-14-5-2-6-15-28)33(37)34-27-12-3-1-4-13-27)16-8-9-23-17-18-26-20-19-24-10-7-11-25-21-22-29(23)32(26)31(24)25/h7,10-11,17-22,27-28H,1-6,8-9,12-16H2,(H,34,37).
What are the key properties of N-cyclohexyl-N-(cyclohexylcarbamoyl)-4-pyren-1-ylbutanamide?
N-cyclohexyl-N-(cyclohexylcarbamoyl)-4-pyren-1-ylbutanamide has a molecular weight of 494.68 g/mol, XLogP of 8.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-(cyclohexylcarbamoyl)-4-pyren-1-ylbutanamide is sourced from PubChem (CID 139087661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).