2-chloro-4-[4-(2,6-diazaspiro[3.3]heptan-2-yl)piperidin-1-yl]benzaldehyde;N,N-dimethylmethanamine

C20H31ClN4O — CID 166085067

IUPAC2-chloro-4-[4-(2,6-diazaspiro[3.3]heptan-2-yl)piperidin-1-yl]benzaldehyde;N,N-dimethylmethanamine
SMILESCN(C)C.O=Cc1ccc(N2CCC(N3CC4(CNC4)C3)CC2)cc1Cl
InChIInChI=1S/C17H22ClN3O.C3H9N/c18-16-7-15(2-1-13(16)8-22)20-5-3-14(4-6-20)21-11-17(12-21)9-19-10-17;1-4(2)3/h1-2,7-8,14,19H,3-6,9-12H2;1-3H3
InChIKeyCZIWTXHKEGTCQA-UHFFFAOYSA-N
MW378.95 g/mol
LogP2.20
Rot. Bonds3

About 2-chloro-4-[4-(2,6-diazaspiro[3.3]heptan-2-yl)piperidin-1-yl]benzaldehyde;N,N-dimethylmethanamine

2-chloro-4-[4-(2,6-diazaspiro[3.3]heptan-2-yl)piperidin-1-yl]benzaldehyde;N,N-dimethylmethanamine (PubChem CID 166085067) has the molecular formula C20H31ClN4O and a molecular weight of 378.95 g/mol. Its IUPAC name is 2-chloro-4-[4-(2,6-diazaspiro[3.3]heptan-2-yl)piperidin-1-yl]benzaldehyde;N,N-dimethylmethanamine.

Molecular Properties

Compound Name2-chloro-4-[4-(2,6-diazaspiro[3.3]heptan-2-yl)piperidin-1-yl]benzaldehyde;N,N-dimethylmethanamine
PubChem CID166085067
Molecular FormulaC20H31ClN4O
Molecular Weight378.95 g/mol
Exact Mass378.22
IUPAC Name2-chloro-4-[4-(2,6-diazaspiro[3.3]heptan-2-yl)piperidin-1-yl]benzaldehyde;N,N-dimethylmethanamine
SMILESCN(C)C.O=Cc1ccc(N2CCC(N3CC4(CNC4)C3)CC2)cc1Cl
InChIInChI=1S/C17H22ClN3O.C3H9N/c18-16-7-15(2-1-13(16)8-22)20-5-3-14(4-6-20)21-11-17(12-21)9-19-10-17;1-4(2)3/h1-2,7-8,14,19H,3-6,9-12H2;1-3H3
InChIKeyCZIWTXHKEGTCQA-UHFFFAOYSA-N
XLogP2.20
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.95
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-pyrrolidin-1-ylbenzaldehyde
CID 7148620
2-chloro-4-piperidin-1-ylbenzaldehyde;hydrochloride
CID 44890760
2-chloro-4-(4-methylsulfanylazepan-1-yl)benzaldehyde
CID 114237302
2-chloro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde;N,N-dimethylmethanamine
CID 166085207
2-chloro-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)benzaldehyde
CID 57306859
4-[2-[1-(5-formylpyrazin-2-yl)piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phthalaldehyde
CID 155219091
4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzaldehyde
CID 62134906
1-(3-chloro-4-formylphenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318881
2-chloro-4-[(4,4-dimethylcyclohexyl)-methylamino]benzaldehyde
CID 114064134
2-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)benzaldehyde
CID 114087211
2-methyl-4-pyrrolidin-1-ylbenzaldehyde
CID 958834
[2-chloro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanamine
CID 62946182

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(2,6-diazaspiro[3.3]heptan-2-yl)piperidin-1-yl]benzaldehyde;N,N-dimethylmethanamine?
The IUPAC name of 2-chloro-4-[4-(2,6-diazaspiro[3.3]heptan-2-yl)piperidin-1-yl]benzaldehyde;N,N-dimethylmethanamine (CID 166085067) is 2-chloro-4-[4-(2,6-diazaspiro[3.3]heptan-2-yl)piperidin-1-yl]benzaldehyde;N,N-dimethylmethanamine.
What is the SMILES notation for 2-chloro-4-[4-(2,6-diazaspiro[3.3]heptan-2-yl)piperidin-1-yl]benzaldehyde;N,N-dimethylmethanamine?
The canonical SMILES for 2-chloro-4-[4-(2,6-diazaspiro[3.3]heptan-2-yl)piperidin-1-yl]benzaldehyde;N,N-dimethylmethanamine is CN(C)C.O=Cc1ccc(N2CCC(N3CC4(CNC4)C3)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[4-(2,6-diazaspiro[3.3]heptan-2-yl)piperidin-1-yl]benzaldehyde;N,N-dimethylmethanamine?
The InChIKey is CZIWTXHKEGTCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O.C3H9N/c18-16-7-15(2-1-13(16)8-22)20-5-3-14(4-6-20)21-11-17(12-21)9-19-10-17;1-4(2)3/h1-2,7-8,14,19H,3-6,9-12H2;1-3H3.
What are the key properties of 2-chloro-4-[4-(2,6-diazaspiro[3.3]heptan-2-yl)piperidin-1-yl]benzaldehyde;N,N-dimethylmethanamine?
2-chloro-4-[4-(2,6-diazaspiro[3.3]heptan-2-yl)piperidin-1-yl]benzaldehyde;N,N-dimethylmethanamine has a molecular weight of 378.95 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(2,6-diazaspiro[3.3]heptan-2-yl)piperidin-1-yl]benzaldehyde;N,N-dimethylmethanamine is sourced from PubChem (CID 166085067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).