N-[3,3-bis(4-fluorophenyl)propyl]-N,N'-dimethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine

C29H36F2N2O3 — CID 602534

IUPACN-[3,3-bis(4-fluorophenyl)propyl]-N,N'-dimethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine
SMILESCOc1cc(CN(C)CCN(C)CCC(c2ccc(F)cc2)c2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C29H36F2N2O3/c1-32(16-17-33(2)20-21-18-27(34-3)29(36-5)28(19-21)35-4)15-14-26(22-6-10-24(30)11-7-22)23-8-12-25(31)13-9-23/h6-13,18-19,26H,14-17,20H2,1-5H3
InChIKeyNOMSFNRBXCWAIE-UHFFFAOYSA-N
MW498.61 g/mol
LogP5.58
Rot. Bonds13

About N-[3,3-bis(4-fluorophenyl)propyl]-N,N'-dimethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine

N-[3,3-bis(4-fluorophenyl)propyl]-N,N'-dimethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine (PubChem CID 602534) has the molecular formula C29H36F2N2O3 and a molecular weight of 498.61 g/mol. Its IUPAC name is N-[3,3-bis(4-fluorophenyl)propyl]-N,N'-dimethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-[3,3-bis(4-fluorophenyl)propyl]-N,N'-dimethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine
PubChem CID602534
Molecular FormulaC29H36F2N2O3
Molecular Weight498.61 g/mol
Exact Mass498.27
IUPAC NameN-[3,3-bis(4-fluorophenyl)propyl]-N,N'-dimethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine
SMILESCOc1cc(CN(C)CCN(C)CCC(c2ccc(F)cc2)c2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C29H36F2N2O3/c1-32(16-17-33(2)20-21-18-27(34-3)29(36-5)28(19-21)35-4)15-14-26(22-6-10-24(30)11-7-22)23-8-12-25(31)13-9-23/h6-13,18-19,26H,14-17,20H2,1-5H3
InChIKeyNOMSFNRBXCWAIE-UHFFFAOYSA-N
XLogP5.58
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[3,3-bis(4-fluorophenyl)propyl]-N,N'-dimethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine with MolForge

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Related Compounds

N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]butan-1-amine
CID 3537775
1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 10187118
N-[1-(4-fluorophenyl)ethyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 51267088
4-fluoro-N,2-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
CID 113095871
[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methanol
CID 115229222
(4-fluorophenyl)-(3,4,5-trimethoxyphenyl)methanamine
CID 24688997
1-(4-fluorophenyl)-2,2-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine
CID 119127152
N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-2-amine
CID 117044084
1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111969038
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 134041772
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]butyl]urea
CID 23567438
N'-[(3,4-dimethoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 779156

Frequently Asked Questions

What is the IUPAC name of N-[3,3-bis(4-fluorophenyl)propyl]-N,N'-dimethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N-[3,3-bis(4-fluorophenyl)propyl]-N,N'-dimethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine (CID 602534) is N-[3,3-bis(4-fluorophenyl)propyl]-N,N'-dimethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N-[3,3-bis(4-fluorophenyl)propyl]-N,N'-dimethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N-[3,3-bis(4-fluorophenyl)propyl]-N,N'-dimethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine is COc1cc(CN(C)CCN(C)CCC(c2ccc(F)cc2)c2ccc(F)cc2)cc(OC)c1OC.
What is the InChIKey of N-[3,3-bis(4-fluorophenyl)propyl]-N,N'-dimethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine?
The InChIKey is NOMSFNRBXCWAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N2O3/c1-32(16-17-33(2)20-21-18-27(34-3)29(36-5)28(19-21)35-4)15-14-26(22-6-10-24(30)11-7-22)23-8-12-25(31)13-9-23/h6-13,18-19,26H,14-17,20H2,1-5H3.
What are the key properties of N-[3,3-bis(4-fluorophenyl)propyl]-N,N'-dimethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine?
N-[3,3-bis(4-fluorophenyl)propyl]-N,N'-dimethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine has a molecular weight of 498.61 g/mol, XLogP of 5.58, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-bis(4-fluorophenyl)propyl]-N,N'-dimethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 602534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).