3-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C16H19Cl2N3O2 — CID 4882219

IUPAC3-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCN(Cc1ccc(Cl)c(Cl)c1)CN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C16H19Cl2N3O2/c1-20(9-11-4-5-12(17)13(18)8-11)10-21-14(22)16(19-15(21)23)6-2-3-7-16/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,19,23)
InChIKeyDTBDQEDUNFKVKM-UHFFFAOYSA-N
MW356.25 g/mol
LogP3.25
Rot. Bonds4

About 3-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 4882219) has the molecular formula C16H19Cl2N3O2 and a molecular weight of 356.25 g/mol. Its IUPAC name is 3-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID4882219
Molecular FormulaC16H19Cl2N3O2
Molecular Weight356.25 g/mol
Exact Mass355.09
IUPAC Name3-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCN(Cc1ccc(Cl)c(Cl)c1)CN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C16H19Cl2N3O2/c1-20(9-11-4-5-12(17)13(18)8-11)10-21-14(22)16(19-15(21)23)6-2-3-7-16/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,19,23)
InChIKeyDTBDQEDUNFKVKM-UHFFFAOYSA-N
XLogP3.25
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 4882219) is 3-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is CN(Cc1ccc(Cl)c(Cl)c1)CN1C(=O)NC2(CCCC2)C1=O.
What is the InChIKey of 3-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is DTBDQEDUNFKVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N3O2/c1-20(9-11-4-5-12(17)13(18)8-11)10-21-14(22)16(19-15(21)23)6-2-3-7-16/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,19,23).
What are the key properties of 3-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 356.25 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 4882219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).