N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine

C23H26N4 — CID 143870639

IUPACN'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine
SMILESNCCCCNCc1nccc2c3ccccc3n(Cc3ccccc3)c12
InChIInChI=1S/C23H26N4/c24-13-6-7-14-25-16-21-23-20(12-15-26-21)19-10-4-5-11-22(19)27(23)17-18-8-2-1-3-9-18/h1-5,8-12,15,25H,6-7,13-14,16-17,24H2
InChIKeyVYOWUFHPTQHWKN-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.07
Rot. Bonds8

About N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine

N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine (PubChem CID 143870639) has the molecular formula C23H26N4 and a molecular weight of 358.49 g/mol. Its IUPAC name is N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine
PubChem CID143870639
Molecular FormulaC23H26N4
Molecular Weight358.49 g/mol
Exact Mass358.22
IUPAC NameN'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine
SMILESNCCCCNCc1nccc2c3ccccc3n(Cc3ccccc3)c12
InChIInChI=1S/C23H26N4/c24-13-6-7-14-25-16-21-23-20(12-15-26-21)19-10-4-5-11-22(19)27(23)17-18-8-2-1-3-9-18/h1-5,8-12,15,25H,6-7,13-14,16-17,24H2
InChIKeyVYOWUFHPTQHWKN-UHFFFAOYSA-N
XLogP4.07
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]hexane-1,6-diamine
CID 134130211
N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride
CID 134130879
N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride
CID 134131134
N-[[9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]-N',N'-diethylbutane-1,4-diamine
CID 141311528
N,N'-bis[[9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride
CID 134131170
2-[1-[(4-aminobutylamino)methyl]pyrido[3,4-b]indol-9-yl]-1-piperazin-1-ylethanone
CID 143870670
N,N'-bis[(9-octylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine;hydrochloride
CID 134130590
N',N'-dimethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine
CID 54753268
N,N'-bis[(9-methylpyrido[3,4-b]indol-1-yl)methyl]hexane-1,6-diamine;hydrochloride
CID 134130012
N',N'-diethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]ethane-1,2-diamine
CID 56642027
N',N'-diethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]ethane-1,2-diamine;tetrahydrochloride
CID 56642026
N-[(9-butylpyrido[3,4-b]indol-1-yl)methyl]-N',N'-diethylpropane-1,3-diamine;hydrochloride
CID 56666856

Frequently Asked Questions

What is the IUPAC name of N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine?
The IUPAC name of N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine (CID 143870639) is N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine?
The canonical SMILES for N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine is NCCCCNCc1nccc2c3ccccc3n(Cc3ccccc3)c12.
What is the InChIKey of N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine?
The InChIKey is VYOWUFHPTQHWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4/c24-13-6-7-14-25-16-21-23-20(12-15-26-21)19-10-4-5-11-22(19)27(23)17-18-8-2-1-3-9-18/h1-5,8-12,15,25H,6-7,13-14,16-17,24H2.
What are the key properties of N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine?
N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine has a molecular weight of 358.49 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine is sourced from PubChem (CID 143870639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).