1-dodeca-1,4,6,8,11-pentaen-4-yl-6-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide

C31H38N2O3 — CID 146371445

IUPAC1-dodeca-1,4,6,8,11-pentaen-4-yl-6-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide
SMILESC=CCC=CC=CC=C(CC=C)c1c(C(N)=O)ccc2cc(OCCCCN3CCOCC3)ccc12
InChIInChI=1S/C31H38N2O3/c1-3-5-6-7-8-9-13-25(12-4-2)30-28-17-15-27(24-26(28)14-16-29(30)31(32)34)36-21-11-10-18-33-19-22-35-23-20-33/h3-4,6-9,13-17,24H,1-2,5,10-12,18-23H2,(H2,32,34)
InChIKeyITMWKTRKKRUEGI-UHFFFAOYSA-N
MW486.66 g/mol
LogP6.08
Rot. Bonds14

About 1-dodeca-1,4,6,8,11-pentaen-4-yl-6-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide

1-dodeca-1,4,6,8,11-pentaen-4-yl-6-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide (PubChem CID 146371445) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is 1-dodeca-1,4,6,8,11-pentaen-4-yl-6-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide.

Molecular Properties

Compound Name1-dodeca-1,4,6,8,11-pentaen-4-yl-6-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide
PubChem CID146371445
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC Name1-dodeca-1,4,6,8,11-pentaen-4-yl-6-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide
SMILESC=CCC=CC=CC=C(CC=C)c1c(C(N)=O)ccc2cc(OCCCCN3CCOCC3)ccc12
InChIInChI=1S/C31H38N2O3/c1-3-5-6-7-8-9-13-25(12-4-2)30-28-17-15-27(24-26(28)14-16-29(30)31(32)34)36-21-11-10-18-33-19-22-35-23-20-33/h3-4,6-9,13-17,24H,1-2,5,10-12,18-23H2,(H2,32,34)
InChIKeyITMWKTRKKRUEGI-UHFFFAOYSA-N
XLogP6.08
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4Z,6E,8E)-dodeca-1,4,6,8,11-pentaen-4-yl]-6-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide
CID 146371444
1-dodeca-1,4,6,8,11-pentaen-4-yl-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide
CID 146371385
2-dodeca-1,4,6,8,11-pentaen-4-yl-6-(2-morpholin-4-ylethoxy)-1-benzothiophene-5-carboxamide
CID 146371329
1-dodeca-2,4,6,9,11-pentaen-2-yl-3-(2-morpholin-4-ylethoxy)naphthalene-2-carboxamide
CID 146371397
1-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide
CID 153402720
4-(2-morpholin-4-ylethoxy)benzamide
CID 35813066
4-[4-(1-benzothiophen-6-yloxy)butyl]morpholine
CID 153402706
4-[2-(5-methylnaphthalen-2-yl)oxyethyl]morpholine
CID 142855326
2-[[4-(4-morpholin-4-ylbutoxy)phenyl]methylideneamino]guanidine
CID 168592435
[6-(3-morpholin-4-ylpropoxy)naphthalen-2-yl]-thiomorpholin-4-ylmethanone
CID 69069513
6-(5-morpholin-4-ylpentoxy)chromen-4-one
CID 162664969
2-morpholin-4-ylethyl but-3-enoate
CID 163582404

Frequently Asked Questions

What is the IUPAC name of 1-dodeca-1,4,6,8,11-pentaen-4-yl-6-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide?
The IUPAC name of 1-dodeca-1,4,6,8,11-pentaen-4-yl-6-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide (CID 146371445) is 1-dodeca-1,4,6,8,11-pentaen-4-yl-6-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide.
What is the SMILES notation for 1-dodeca-1,4,6,8,11-pentaen-4-yl-6-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide?
The canonical SMILES for 1-dodeca-1,4,6,8,11-pentaen-4-yl-6-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide is C=CCC=CC=CC=C(CC=C)c1c(C(N)=O)ccc2cc(OCCCCN3CCOCC3)ccc12.
What is the InChIKey of 1-dodeca-1,4,6,8,11-pentaen-4-yl-6-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide?
The InChIKey is ITMWKTRKKRUEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O3/c1-3-5-6-7-8-9-13-25(12-4-2)30-28-17-15-27(24-26(28)14-16-29(30)31(32)34)36-21-11-10-18-33-19-22-35-23-20-33/h3-4,6-9,13-17,24H,1-2,5,10-12,18-23H2,(H2,32,34).
What are the key properties of 1-dodeca-1,4,6,8,11-pentaen-4-yl-6-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide?
1-dodeca-1,4,6,8,11-pentaen-4-yl-6-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide has a molecular weight of 486.66 g/mol, XLogP of 6.08, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodeca-1,4,6,8,11-pentaen-4-yl-6-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide is sourced from PubChem (CID 146371445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).