N-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethyl]-6-(4-piperidin-1-ylbutanimidoyl)cyclohexa-1,5-dien-1-amine

C28H47N3 — CID 130217010

IUPACN-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethyl]-6-(4-piperidin-1-ylbutanimidoyl)cyclohexa-1,5-dien-1-amine
SMILES[H]/N=C(\CCCN1CCCCC1)C1=CCCC=C1NCCC12CC(C)CC(CC(C)C1)C2
InChIInChI=1S/C28H47N3/c1-22-17-24-18-23(2)20-28(19-22,21-24)12-13-30-27-11-5-4-9-25(27)26(29)10-8-16-31-14-6-3-7-15-31/h9,11,22-24,29-30H,3-8,10,12-21H2,1-2H3/b29-26+
InChIKeySOWVIXIBELYYBP-PBBVDAKRSA-N
MW425.71 g/mol
LogP6.71
Rot. Bonds9

About N-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethyl]-6-(4-piperidin-1-ylbutanimidoyl)cyclohexa-1,5-dien-1-amine

N-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethyl]-6-(4-piperidin-1-ylbutanimidoyl)cyclohexa-1,5-dien-1-amine (PubChem CID 130217010) has the molecular formula C28H47N3 and a molecular weight of 425.71 g/mol. Its IUPAC name is N-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethyl]-6-(4-piperidin-1-ylbutanimidoyl)cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethyl]-6-(4-piperidin-1-ylbutanimidoyl)cyclohexa-1,5-dien-1-amine
PubChem CID130217010
Molecular FormulaC28H47N3
Molecular Weight425.71 g/mol
Exact Mass425.38
IUPAC NameN-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethyl]-6-(4-piperidin-1-ylbutanimidoyl)cyclohexa-1,5-dien-1-amine
SMILES[H]/N=C(\CCCN1CCCCC1)C1=CCCC=C1NCCC12CC(C)CC(CC(C)C1)C2
InChIInChI=1S/C28H47N3/c1-22-17-24-18-23(2)20-28(19-22,21-24)12-13-30-27-11-5-4-9-25(27)26(29)10-8-16-31-14-6-3-7-15-31/h9,11,22-24,29-30H,3-8,10,12-21H2,1-2H3/b29-26+
InChIKeySOWVIXIBELYYBP-PBBVDAKRSA-N
XLogP6.71
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.71
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethyl]-6-(4-piperidin-1-ylbutanimidoyl)cyclohexa-1,5-dien-1-amine?
The IUPAC name of N-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethyl]-6-(4-piperidin-1-ylbutanimidoyl)cyclohexa-1,5-dien-1-amine (CID 130217010) is N-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethyl]-6-(4-piperidin-1-ylbutanimidoyl)cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethyl]-6-(4-piperidin-1-ylbutanimidoyl)cyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethyl]-6-(4-piperidin-1-ylbutanimidoyl)cyclohexa-1,5-dien-1-amine is [H]/N=C(\CCCN1CCCCC1)C1=CCCC=C1NCCC12CC(C)CC(CC(C)C1)C2.
What is the InChIKey of N-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethyl]-6-(4-piperidin-1-ylbutanimidoyl)cyclohexa-1,5-dien-1-amine?
The InChIKey is SOWVIXIBELYYBP-PBBVDAKRSA-N. The full InChI is InChI=1S/C28H47N3/c1-22-17-24-18-23(2)20-28(19-22,21-24)12-13-30-27-11-5-4-9-25(27)26(29)10-8-16-31-14-6-3-7-15-31/h9,11,22-24,29-30H,3-8,10,12-21H2,1-2H3/b29-26+.
What are the key properties of N-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethyl]-6-(4-piperidin-1-ylbutanimidoyl)cyclohexa-1,5-dien-1-amine?
N-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethyl]-6-(4-piperidin-1-ylbutanimidoyl)cyclohexa-1,5-dien-1-amine has a molecular weight of 425.71 g/mol, XLogP of 6.71, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethyl]-6-(4-piperidin-1-ylbutanimidoyl)cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 130217010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).