N',N'-dimethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine

C26H32N4 — CID 54753268

IUPACN',N'-dimethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine
SMILESCN(C)CCCNCc1nccc2c3ccccc3n(CCCc3ccccc3)c12
InChIInChI=1S/C26H32N4/c1-29(2)18-9-16-27-20-24-26-23(15-17-28-24)22-13-6-7-14-25(22)30(26)19-8-12-21-10-4-3-5-11-21/h3-7,10-11,13-15,17,27H,8-9,12,16,18-20H2,1-2H3
InChIKeyZTLFNALONCQCKX-UHFFFAOYSA-N
MW400.57 g/mol
LogP4.86
Rot. Bonds10

About N',N'-dimethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine

N',N'-dimethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine (PubChem CID 54753268) has the molecular formula C26H32N4 and a molecular weight of 400.57 g/mol. Its IUPAC name is N',N'-dimethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine
PubChem CID54753268
Molecular FormulaC26H32N4
Molecular Weight400.57 g/mol
Exact Mass400.26
IUPAC NameN',N'-dimethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine
SMILESCN(C)CCCNCc1nccc2c3ccccc3n(CCCc3ccccc3)c12
InChIInChI=1S/C26H32N4/c1-29(2)18-9-16-27-20-24-26-23(15-17-28-24)22-13-6-7-14-25(22)30(26)19-8-12-21-10-4-3-5-11-21/h3-7,10-11,13-15,17,27H,8-9,12,16,18-20H2,1-2H3
InChIKeyZTLFNALONCQCKX-UHFFFAOYSA-N
XLogP4.86
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 54.86
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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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine (CID 54753268) is N',N'-dimethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine is CN(C)CCCNCc1nccc2c3ccccc3n(CCCc3ccccc3)c12.
What is the InChIKey of N',N'-dimethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine?
The InChIKey is ZTLFNALONCQCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4/c1-29(2)18-9-16-27-20-24-26-23(15-17-28-24)22-13-6-7-14-25(22)30(26)19-8-12-21-10-4-3-5-11-21/h3-7,10-11,13-15,17,27H,8-9,12,16,18-20H2,1-2H3.
What are the key properties of N',N'-dimethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine?
N',N'-dimethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine has a molecular weight of 400.57 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine is sourced from PubChem (CID 54753268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).