1-N-ethyl-4-methoxy-2-N-methyl-1-N-[5-(morpholin-4-ylmethyl)cyclohepta-1,3,4,6-tetraen-1-yl]butane-1,2-diamine

C20H33N3O2 — CID 138546581

IUPAC1-N-ethyl-4-methoxy-2-N-methyl-1-N-[5-(morpholin-4-ylmethyl)cyclohepta-1,3,4,6-tetraen-1-yl]butane-1,2-diamine
SMILESCCN(CC(CCOC)NC)C1=CC=C=C(CN2CCOCC2)C=C1
InChIInChI=1S/C20H33N3O2/c1-4-23(17-19(21-2)10-13-24-3)20-7-5-6-18(8-9-20)16-22-11-14-25-15-12-22/h5,7-9,19,21H,4,10-17H2,1-3H3
InChIKeyFPFDQPQGIQTPAI-UHFFFAOYSA-N
MW347.50 g/mol
LogP1.80
Rot. Bonds10

About 1-N-ethyl-4-methoxy-2-N-methyl-1-N-[5-(morpholin-4-ylmethyl)cyclohepta-1,3,4,6-tetraen-1-yl]butane-1,2-diamine

1-N-ethyl-4-methoxy-2-N-methyl-1-N-[5-(morpholin-4-ylmethyl)cyclohepta-1,3,4,6-tetraen-1-yl]butane-1,2-diamine (PubChem CID 138546581) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 1-N-ethyl-4-methoxy-2-N-methyl-1-N-[5-(morpholin-4-ylmethyl)cyclohepta-1,3,4,6-tetraen-1-yl]butane-1,2-diamine.

Molecular Properties

Compound Name1-N-ethyl-4-methoxy-2-N-methyl-1-N-[5-(morpholin-4-ylmethyl)cyclohepta-1,3,4,6-tetraen-1-yl]butane-1,2-diamine
PubChem CID138546581
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name1-N-ethyl-4-methoxy-2-N-methyl-1-N-[5-(morpholin-4-ylmethyl)cyclohepta-1,3,4,6-tetraen-1-yl]butane-1,2-diamine
SMILESCCN(CC(CCOC)NC)C1=CC=C=C(CN2CCOCC2)C=C1
InChIInChI=1S/C20H33N3O2/c1-4-23(17-19(21-2)10-13-24-3)20-7-5-6-18(8-9-20)16-22-11-14-25-15-12-22/h5,7-9,19,21H,4,10-17H2,1-3H3
InChIKeyFPFDQPQGIQTPAI-UHFFFAOYSA-N
XLogP1.80
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-4-methoxy-2-N-methyl-1-N-[5-(morpholin-4-ylmethyl)cyclohepta-1,3,4,6-tetraen-1-yl]butane-1,2-diamine?
The IUPAC name of 1-N-ethyl-4-methoxy-2-N-methyl-1-N-[5-(morpholin-4-ylmethyl)cyclohepta-1,3,4,6-tetraen-1-yl]butane-1,2-diamine (CID 138546581) is 1-N-ethyl-4-methoxy-2-N-methyl-1-N-[5-(morpholin-4-ylmethyl)cyclohepta-1,3,4,6-tetraen-1-yl]butane-1,2-diamine.
What is the SMILES notation for 1-N-ethyl-4-methoxy-2-N-methyl-1-N-[5-(morpholin-4-ylmethyl)cyclohepta-1,3,4,6-tetraen-1-yl]butane-1,2-diamine?
The canonical SMILES for 1-N-ethyl-4-methoxy-2-N-methyl-1-N-[5-(morpholin-4-ylmethyl)cyclohepta-1,3,4,6-tetraen-1-yl]butane-1,2-diamine is CCN(CC(CCOC)NC)C1=CC=C=C(CN2CCOCC2)C=C1.
What is the InChIKey of 1-N-ethyl-4-methoxy-2-N-methyl-1-N-[5-(morpholin-4-ylmethyl)cyclohepta-1,3,4,6-tetraen-1-yl]butane-1,2-diamine?
The InChIKey is FPFDQPQGIQTPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-4-23(17-19(21-2)10-13-24-3)20-7-5-6-18(8-9-20)16-22-11-14-25-15-12-22/h5,7-9,19,21H,4,10-17H2,1-3H3.
What are the key properties of 1-N-ethyl-4-methoxy-2-N-methyl-1-N-[5-(morpholin-4-ylmethyl)cyclohepta-1,3,4,6-tetraen-1-yl]butane-1,2-diamine?
1-N-ethyl-4-methoxy-2-N-methyl-1-N-[5-(morpholin-4-ylmethyl)cyclohepta-1,3,4,6-tetraen-1-yl]butane-1,2-diamine has a molecular weight of 347.50 g/mol, XLogP of 1.80, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-4-methoxy-2-N-methyl-1-N-[5-(morpholin-4-ylmethyl)cyclohepta-1,3,4,6-tetraen-1-yl]butane-1,2-diamine is sourced from PubChem (CID 138546581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).