N,N-diethyl-3-[[1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methylideneamino]propan-1-amine

C29H36N4 — CID 46849930

IUPACN,N-diethyl-3-[[1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methylideneamino]propan-1-amine
SMILESCCN(CC)CCC/N=C/c1cc2c3ccccc3n(CCCc3ccccc3)c2c(C)n1
InChIInChI=1S/C29H36N4/c1-4-32(5-2)19-12-18-30-22-25-21-27-26-16-9-10-17-28(26)33(29(27)23(3)31-25)20-11-15-24-13-7-6-8-14-24/h6-10,13-14,16-17,21-22H,4-5,11-12,15,18-20H2,1-3H3/b30-22+
InChIKeyGMMNTTCGFBUAHQ-JBASAIQMSA-N
MW440.64 g/mol
LogP6.28
Rot. Bonds11

About N,N-diethyl-3-[[1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methylideneamino]propan-1-amine

N,N-diethyl-3-[[1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methylideneamino]propan-1-amine (PubChem CID 46849930) has the molecular formula C29H36N4 and a molecular weight of 440.64 g/mol. Its IUPAC name is N,N-diethyl-3-[[1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methylideneamino]propan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-3-[[1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methylideneamino]propan-1-amine
PubChem CID46849930
Molecular FormulaC29H36N4
Molecular Weight440.64 g/mol
Exact Mass440.29
IUPAC NameN,N-diethyl-3-[[1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methylideneamino]propan-1-amine
SMILESCCN(CC)CCC/N=C/c1cc2c3ccccc3n(CCCc3ccccc3)c2c(C)n1
InChIInChI=1S/C29H36N4/c1-4-32(5-2)19-12-18-30-22-25-21-27-26-16-9-10-17-28(26)33(29(27)23(3)31-25)20-11-15-24-13-7-6-8-14-24/h6-10,13-14,16-17,21-22H,4-5,11-12,15,18-20H2,1-3H3/b30-22+
InChIKeyGMMNTTCGFBUAHQ-JBASAIQMSA-N
XLogP6.28
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.64
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methylideneamino]propan-1-amine?
The IUPAC name of N,N-diethyl-3-[[1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methylideneamino]propan-1-amine (CID 46849930) is N,N-diethyl-3-[[1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methylideneamino]propan-1-amine.
What is the SMILES notation for N,N-diethyl-3-[[1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methylideneamino]propan-1-amine?
The canonical SMILES for N,N-diethyl-3-[[1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methylideneamino]propan-1-amine is CCN(CC)CCC/N=C/c1cc2c3ccccc3n(CCCc3ccccc3)c2c(C)n1.
What is the InChIKey of N,N-diethyl-3-[[1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methylideneamino]propan-1-amine?
The InChIKey is GMMNTTCGFBUAHQ-JBASAIQMSA-N. The full InChI is InChI=1S/C29H36N4/c1-4-32(5-2)19-12-18-30-22-25-21-27-26-16-9-10-17-28(26)33(29(27)23(3)31-25)20-11-15-24-13-7-6-8-14-24/h6-10,13-14,16-17,21-22H,4-5,11-12,15,18-20H2,1-3H3/b30-22+.
What are the key properties of N,N-diethyl-3-[[1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methylideneamino]propan-1-amine?
N,N-diethyl-3-[[1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methylideneamino]propan-1-amine has a molecular weight of 440.64 g/mol, XLogP of 6.28, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]methylideneamino]propan-1-amine is sourced from PubChem (CID 46849930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).