N-[4-[(5-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide

C31H35N3O — CID 19592159

IUPACN-[4-[(5-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide
SMILESCCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2c(C#N)cccc2C1
InChIInChI=1S/C31H35N3O/c1-2-20-34(29-17-18-30-27(22-29)11-8-12-28(30)23-32)21-7-6-19-33-31(35)26-15-13-25(14-16-26)24-9-4-3-5-10-24/h3-5,8-16,29H,2,6-7,17-22H2,1H3,(H,33,35)
InChIKeyZQAMNGCYKZHATK-UHFFFAOYSA-N
MW465.64 g/mol
LogP6.00
Rot. Bonds10

About N-[4-[(5-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide

N-[4-[(5-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide (PubChem CID 19592159) has the molecular formula C31H35N3O and a molecular weight of 465.64 g/mol. Its IUPAC name is N-[4-[(5-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[(5-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide
PubChem CID19592159
Molecular FormulaC31H35N3O
Molecular Weight465.64 g/mol
Exact Mass465.28
IUPAC NameN-[4-[(5-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide
SMILESCCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2c(C#N)cccc2C1
InChIInChI=1S/C31H35N3O/c1-2-20-34(29-17-18-30-27(22-29)11-8-12-28(30)23-32)21-7-6-19-33-31(35)26-15-13-25(14-16-26)24-9-4-3-5-10-24/h3-5,8-16,29H,2,6-7,17-22H2,1H3,(H,33,35)
InChIKeyZQAMNGCYKZHATK-UHFFFAOYSA-N
XLogP6.00
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide?
The IUPAC name of N-[4-[(5-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide (CID 19592159) is N-[4-[(5-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide.
What is the SMILES notation for N-[4-[(5-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide?
The canonical SMILES for N-[4-[(5-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide is CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2c(C#N)cccc2C1.
What is the InChIKey of N-[4-[(5-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide?
The InChIKey is ZQAMNGCYKZHATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O/c1-2-20-34(29-17-18-30-27(22-29)11-8-12-28(30)23-32)21-7-6-19-33-31(35)26-15-13-25(14-16-26)24-9-4-3-5-10-24/h3-5,8-16,29H,2,6-7,17-22H2,1H3,(H,33,35).
What are the key properties of N-[4-[(5-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide?
N-[4-[(5-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide has a molecular weight of 465.64 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-4-phenylbenzamide is sourced from PubChem (CID 19592159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).