8-[bis(2-chlorophenyl)methyl]-3-[2-(ethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C30H34Cl2N4O — CID 25190586

IUPAC8-[bis(2-chlorophenyl)methyl]-3-[2-(ethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCNCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIInChI=1S/C30H34Cl2N4O/c1-2-33-18-21-35-22-36(23-10-4-3-5-11-23)30(29(35)37)16-19-34(20-17-30)28(24-12-6-8-14-26(24)31)25-13-7-9-15-27(25)32/h3-15,28,33H,2,16-22H2,1H3
InChIKeySZEZVGVHEGRAQG-UHFFFAOYSA-N
MW537.54 g/mol
LogP5.83
Rot. Bonds8

About 8-[bis(2-chlorophenyl)methyl]-3-[2-(ethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[bis(2-chlorophenyl)methyl]-3-[2-(ethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 25190586) has the molecular formula C30H34Cl2N4O and a molecular weight of 537.54 g/mol. Its IUPAC name is 8-[bis(2-chlorophenyl)methyl]-3-[2-(ethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[bis(2-chlorophenyl)methyl]-3-[2-(ethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID25190586
Molecular FormulaC30H34Cl2N4O
Molecular Weight537.54 g/mol
Exact Mass536.21
IUPAC Name8-[bis(2-chlorophenyl)methyl]-3-[2-(ethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCNCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIInChI=1S/C30H34Cl2N4O/c1-2-33-18-21-35-22-36(23-10-4-3-5-11-23)30(29(35)37)16-19-34(20-17-30)28(24-12-6-8-14-26(24)31)25-13-7-9-15-27(25)32/h3-15,28,33H,2,16-22H2,1H3
InChIKeySZEZVGVHEGRAQG-UHFFFAOYSA-N
XLogP5.83
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.54
LogP ≤ 55.83
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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Related Compounds

Mosapramine
CID 4257
3-[2-(Butylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 23383556
R-6890 (spirochlorphine)
CID 14783734
8-[(2,6-Dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190599
8-[(2,6-Dichlorophenyl)methyl]-3-[2-(ethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190600
8-[(2,6-Dichlorophenyl)methyl]-1-phenyl-3-[2-(propan-2-ylamino)ethyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190601
3-{2-[(Cyclopropylmethyl)amino]ethyl}-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190602
3-[2-(Cyclobutylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190603
8-[(2,6-Dichlorophenyl)methyl]-1-phenyl-3-[2-(propylamino)ethyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190604
8-[(2,6-Dichlorophenyl)methyl]-3-{2-[(2-methylpropyl)amino]ethyl}-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190605
8-[(2,6-Dichlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190606
3-[2-(Butylamino)ethyl]-8-(6-chloro-4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190629

Frequently Asked Questions

What is the IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-[2-(ethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-[2-(ethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 25190586) is 8-[bis(2-chlorophenyl)methyl]-3-[2-(ethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[bis(2-chlorophenyl)methyl]-3-[2-(ethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[bis(2-chlorophenyl)methyl]-3-[2-(ethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CCNCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O.
What is the InChIKey of 8-[bis(2-chlorophenyl)methyl]-3-[2-(ethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is SZEZVGVHEGRAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N4O/c1-2-33-18-21-35-22-36(23-10-4-3-5-11-23)30(29(35)37)16-19-34(20-17-30)28(24-12-6-8-14-26(24)31)25-13-7-9-15-27(25)32/h3-15,28,33H,2,16-22H2,1H3.
What are the key properties of 8-[bis(2-chlorophenyl)methyl]-3-[2-(ethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[bis(2-chlorophenyl)methyl]-3-[2-(ethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 537.54 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bis(2-chlorophenyl)methyl]-3-[2-(ethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 25190586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).