3-[2-(butylamino)ethyl]-8-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C31H43ClN4O — CID 25190629

IUPAC3-[2-(butylamino)ethyl]-8-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCCCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4cc(Cl)ccc43)CC2)C1=O
InChIInChI=1S/C31H43ClN4O/c1-4-5-17-33-18-21-35-23-36(25-9-7-6-8-10-25)31(29(35)37)15-19-34(20-16-31)28-13-14-30(2,3)27-22-24(32)11-12-26(27)28/h6-12,22,28,33H,4-5,13-21,23H2,1-3H3
InChIKeyGCQBOMHBVPHVMB-UHFFFAOYSA-N
MW523.17 g/mol
LogP5.98
Rot. Bonds8

About 3-[2-(butylamino)ethyl]-8-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

3-[2-(butylamino)ethyl]-8-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 25190629) has the molecular formula C31H43ClN4O and a molecular weight of 523.17 g/mol. Its IUPAC name is 3-[2-(butylamino)ethyl]-8-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-[2-(butylamino)ethyl]-8-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID25190629
Molecular FormulaC31H43ClN4O
Molecular Weight523.17 g/mol
Exact Mass522.31
IUPAC Name3-[2-(butylamino)ethyl]-8-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCCCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4cc(Cl)ccc43)CC2)C1=O
InChIInChI=1S/C31H43ClN4O/c1-4-5-17-33-18-21-35-23-36(25-9-7-6-8-10-25)31(29(35)37)15-19-34(20-16-31)28-13-14-30(2,3)27-22-24(32)11-12-26(27)28/h6-12,22,28,33H,4-5,13-21,23H2,1-3H3
InChIKeyGCQBOMHBVPHVMB-UHFFFAOYSA-N
XLogP5.98
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.17
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[2-(butylamino)ethyl]-8-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 3-[2-(butylamino)ethyl]-8-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 25190629) is 3-[2-(butylamino)ethyl]-8-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-[2-(butylamino)ethyl]-8-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-[2-(butylamino)ethyl]-8-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CCCCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4cc(Cl)ccc43)CC2)C1=O.
What is the InChIKey of 3-[2-(butylamino)ethyl]-8-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is GCQBOMHBVPHVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43ClN4O/c1-4-5-17-33-18-21-35-23-36(25-9-7-6-8-10-25)31(29(35)37)15-19-34(20-16-31)28-13-14-30(2,3)27-22-24(32)11-12-26(27)28/h6-12,22,28,33H,4-5,13-21,23H2,1-3H3.
What are the key properties of 3-[2-(butylamino)ethyl]-8-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
3-[2-(butylamino)ethyl]-8-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 523.17 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(butylamino)ethyl]-8-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 25190629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).