N-[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine

C24H36N4 — CID 46848429

IUPACN-[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCCCn1c2ccccc2c2cc(CNCCCN(CC)CC)nc(C)c21
InChIInChI=1S/C24H36N4/c1-5-8-16-28-23-13-10-9-12-21(23)22-17-20(26-19(4)24(22)28)18-25-14-11-15-27(6-2)7-3/h9-10,12-13,17,25H,5-8,11,14-16,18H2,1-4H3
InChIKeyKWUVPIYMCMURJB-UHFFFAOYSA-N
MW380.58 g/mol
LogP5.12
Rot. Bonds11

About N-[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine

N-[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 46848429) has the molecular formula C24H36N4 and a molecular weight of 380.58 g/mol. Its IUPAC name is N-[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine
PubChem CID46848429
Molecular FormulaC24H36N4
Molecular Weight380.58 g/mol
Exact Mass380.29
IUPAC NameN-[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCCCn1c2ccccc2c2cc(CNCCCN(CC)CC)nc(C)c21
InChIInChI=1S/C24H36N4/c1-5-8-16-28-23-13-10-9-12-21(23)22-17-20(26-19(4)24(22)28)18-25-14-11-15-27(6-2)7-3/h9-10,12-13,17,25H,5-8,11,14-16,18H2,1-4H3
InChIKeyKWUVPIYMCMURJB-UHFFFAOYSA-N
XLogP5.12
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 55.12
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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Related Compounds

N,N'-bis[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine
CID 134140147
N-[(9-butylpyrido[3,4-b]indol-1-yl)methyl]-N',N'-diethylpropane-1,3-diamine;hydrochloride
CID 56666856
N',N'-bis[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]hexane-1,6-diamine
CID 141373714
N-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 56640129
N,N-diethyl-3-[[1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methylideneamino]propan-1-amine
CID 46849930
3-(1,3-dimethylpyrido[3,4-b]indol-9-yl)-N,N-dimethylpropan-1-amine
CID 1403670
N',N'-dibutyl-N-[(9-ethylcarbazol-3-yl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214739
1-butyl-N-[4-(diethylamino)butyl]-3-methylindole-2-carboxamide
CID 110497326
N',N'-diethyl-N-[(2-methylquinolin-4-yl)methyl]propane-1,3-diamine
CID 78943020
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
9-butyl-1-propan-2-ylpyrido[3,4-b]indole-3-carbaldehyde
CID 141373781

Frequently Asked Questions

What is the IUPAC name of N-[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine (CID 46848429) is N-[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine is CCCCn1c2ccccc2c2cc(CNCCCN(CC)CC)nc(C)c21.
What is the InChIKey of N-[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is KWUVPIYMCMURJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4/c1-5-8-16-28-23-13-10-9-12-21(23)22-17-20(26-19(4)24(22)28)18-25-14-11-15-27(6-2)7-3/h9-10,12-13,17,25H,5-8,11,14-16,18H2,1-4H3.
What are the key properties of N-[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine?
N-[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 380.58 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9-butyl-1-methylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 46848429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).