CID 173417054

C21H27ClN2O4 — CID 173417054

IUPAC—
SMILESCN(C)c1ccc(C=CCC=Cc2ccc(N(C)C)cc2)cc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C21H26N2.ClHO4/c1-22(2)20-14-10-18(11-15-20)8-6-5-7-9-19-12-16-21(17-13-19)23(3)4;2-1(3,4)5/h6-17H,5H2,1-4H3;(H,2,3,4,5)
InChIKeyNNMLCENOJAHYOD-UHFFFAOYSA-N
MW406.91 g/mol
LogP0.81
Rot. Bonds6

About CID 173417054

CID 173417054 (PubChem CID 173417054) has the molecular formula C21H27ClN2O4 and a molecular weight of 406.91 g/mol.

Molecular Properties

Compound NameCID 173417054
PubChem CID173417054
Molecular FormulaC21H27ClN2O4
Molecular Weight406.91 g/mol
Exact Mass406.17
IUPAC Name—
SMILESCN(C)c1ccc(C=CCC=Cc2ccc(N(C)C)cc2)cc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C21H26N2.ClHO4/c1-22(2)20-14-10-18(11-15-20)8-6-5-7-9-19-12-16-21(17-13-19)23(3)4;2-1(3,4)5/h6-17H,5H2,1-4H3;(H,2,3,4,5)
InChIKeyNNMLCENOJAHYOD-UHFFFAOYSA-N
XLogP0.81
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

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CID 53395716
4-[5-(4-chlorophenyl)penta-1,4-dienyl]-N,N-dimethylaniline
CID 58649433
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
CID 173423168
CID 173423168
N,N-dimethyl-4-[(E)-3-nitrosoprop-1-enyl]aniline
CID 91934001
N,N-dimethyl-4-[(E)-3-phenylprop-1-enyl]aniline
CID 10728588
4-[(E)-hept-1-enyl]-N,N-dimethylaniline
CID 101050911
4-N-[4-[(E)-2-[4-[(E)-2-[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-N-[4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 166784252
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
tris(dimethylamino)-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phosphanium
CID 10794043
[(E)-2-[4-(dimethylamino)phenyl]ethenyl]boronic acid
CID 81222717

Frequently Asked Questions

What is the IUPAC name of CID 173417054?
The IUPAC name of CID 173417054 (CID 173417054) is not available.
What is the SMILES notation for CID 173417054?
The canonical SMILES for CID 173417054 is CN(C)c1ccc(C=CCC=Cc2ccc(N(C)C)cc2)cc1.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of CID 173417054?
The InChIKey is NNMLCENOJAHYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2.ClHO4/c1-22(2)20-14-10-18(11-15-20)8-6-5-7-9-19-12-16-21(17-13-19)23(3)4;2-1(3,4)5/h6-17H,5H2,1-4H3;(H,2,3,4,5).
What are the key properties of CID 173417054?
CID 173417054 has a molecular weight of 406.91 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173417054 is sourced from PubChem (CID 173417054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).