N,N-diethyl-N'-[1-(7-methoxy-1-benzofuran-2-yl)ethenyl]-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine

C30H36N2O2 — CID 89247148

IUPACN,N-diethyl-N'-[1-(7-methoxy-1-benzofuran-2-yl)ethenyl]-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine
SMILESC=C(c1cc2cccc(OC)c2o1)N(CCCCN(CC)CC)Cc1ccc2ccccc2c1
InChIInChI=1S/C30H36N2O2/c1-5-31(6-2)18-9-10-19-32(22-24-16-17-25-12-7-8-13-26(25)20-24)23(3)29-21-27-14-11-15-28(33-4)30(27)34-29/h7-8,11-17,20-21H,3,5-6,9-10,18-19,22H2,1-2,4H3
InChIKeyKQORHPLHXZGODV-UHFFFAOYSA-N
MW456.63 g/mol
LogP7.19
Rot. Bonds12

About N,N-diethyl-N'-[1-(7-methoxy-1-benzofuran-2-yl)ethenyl]-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine

N,N-diethyl-N'-[1-(7-methoxy-1-benzofuran-2-yl)ethenyl]-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine (PubChem CID 89247148) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is N,N-diethyl-N'-[1-(7-methoxy-1-benzofuran-2-yl)ethenyl]-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine.

Molecular Properties

Compound NameN,N-diethyl-N'-[1-(7-methoxy-1-benzofuran-2-yl)ethenyl]-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine
PubChem CID89247148
Molecular FormulaC30H36N2O2
Molecular Weight456.63 g/mol
Exact Mass456.28
IUPAC NameN,N-diethyl-N'-[1-(7-methoxy-1-benzofuran-2-yl)ethenyl]-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine
SMILESC=C(c1cc2cccc(OC)c2o1)N(CCCCN(CC)CC)Cc1ccc2ccccc2c1
InChIInChI=1S/C30H36N2O2/c1-5-31(6-2)18-9-10-19-32(22-24-16-17-25-12-7-8-13-26(25)20-24)23(3)29-21-27-14-11-15-28(33-4)30(27)34-29/h7-8,11-17,20-21H,3,5-6,9-10,18-19,22H2,1-2,4H3
InChIKeyKQORHPLHXZGODV-UHFFFAOYSA-N
XLogP7.19
TPSA28.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 57.19
H-Bond Donors ≤ 50
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-diethyl-N'-[1-(7-methoxy-1-benzofuran-2-yl)ethenyl]-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine?
The IUPAC name of N,N-diethyl-N'-[1-(7-methoxy-1-benzofuran-2-yl)ethenyl]-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine (CID 89247148) is N,N-diethyl-N'-[1-(7-methoxy-1-benzofuran-2-yl)ethenyl]-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine.
What is the SMILES notation for N,N-diethyl-N'-[1-(7-methoxy-1-benzofuran-2-yl)ethenyl]-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine?
The canonical SMILES for N,N-diethyl-N'-[1-(7-methoxy-1-benzofuran-2-yl)ethenyl]-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine is C=C(c1cc2cccc(OC)c2o1)N(CCCCN(CC)CC)Cc1ccc2ccccc2c1.
What is the InChIKey of N,N-diethyl-N'-[1-(7-methoxy-1-benzofuran-2-yl)ethenyl]-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine?
The InChIKey is KQORHPLHXZGODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O2/c1-5-31(6-2)18-9-10-19-32(22-24-16-17-25-12-7-8-13-26(25)20-24)23(3)29-21-27-14-11-15-28(33-4)30(27)34-29/h7-8,11-17,20-21H,3,5-6,9-10,18-19,22H2,1-2,4H3.
What are the key properties of N,N-diethyl-N'-[1-(7-methoxy-1-benzofuran-2-yl)ethenyl]-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine?
N,N-diethyl-N'-[1-(7-methoxy-1-benzofuran-2-yl)ethenyl]-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine has a molecular weight of 456.63 g/mol, XLogP of 7.19, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-N'-[1-(7-methoxy-1-benzofuran-2-yl)ethenyl]-N'-(naphthalen-2-ylmethyl)butane-1,4-diamine is sourced from PubChem (CID 89247148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).