N-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[(3E,5Z)-4-ethoxyocta-3,5,7-trienyl]amino]-1-(4-fluorophenyl)prop-1-enyl]-N'-butylbenzenecarboximidamide

C38H44FN3O3 — CID 142815204

IUPACN-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[(3E,5Z)-4-ethoxyocta-3,5,7-trienyl]amino]-1-(4-fluorophenyl)prop-1-enyl]-N'-butylbenzenecarboximidamide
SMILESC=C/C=C\C(=C/CCN(C/C=C(/N/C(=N/CCCC)c1ccccc1)c1ccc(F)cc1)Cc1ccc2c(c1)OCO2)OCC
InChIInChI=1S/C38H44FN3O3/c1-4-7-15-34(43-6-3)16-12-25-42(28-30-17-22-36-37(27-30)45-29-44-36)26-23-35(31-18-20-33(39)21-19-31)41-38(40-24-8-5-2)32-13-10-9-11-14-32/h4,7,9-11,13-23,27H,1,5-6,8,12,24-26,28-29H2,2-3H3,(H,40,41)/b15-7-,34-16+,35-23+
InChIKeyIKTUDUBCWYBYPN-VOUADPKGSA-N
MW609.79 g/mol
LogP8.29
Rot. Bonds17

About N-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[(3E,5Z)-4-ethoxyocta-3,5,7-trienyl]amino]-1-(4-fluorophenyl)prop-1-enyl]-N'-butylbenzenecarboximidamide

N-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[(3E,5Z)-4-ethoxyocta-3,5,7-trienyl]amino]-1-(4-fluorophenyl)prop-1-enyl]-N'-butylbenzenecarboximidamide (PubChem CID 142815204) has the molecular formula C38H44FN3O3 and a molecular weight of 609.79 g/mol. Its IUPAC name is N-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[(3E,5Z)-4-ethoxyocta-3,5,7-trienyl]amino]-1-(4-fluorophenyl)prop-1-enyl]-N'-butylbenzenecarboximidamide.

Molecular Properties

Compound NameN-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[(3E,5Z)-4-ethoxyocta-3,5,7-trienyl]amino]-1-(4-fluorophenyl)prop-1-enyl]-N'-butylbenzenecarboximidamide
PubChem CID142815204
Molecular FormulaC38H44FN3O3
Molecular Weight609.79 g/mol
Exact Mass609.34
IUPAC NameN-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[(3E,5Z)-4-ethoxyocta-3,5,7-trienyl]amino]-1-(4-fluorophenyl)prop-1-enyl]-N'-butylbenzenecarboximidamide
SMILESC=C/C=C\C(=C/CCN(C/C=C(/N/C(=N/CCCC)c1ccccc1)c1ccc(F)cc1)Cc1ccc2c(c1)OCO2)OCC
InChIInChI=1S/C38H44FN3O3/c1-4-7-15-34(43-6-3)16-12-25-42(28-30-17-22-36-37(27-30)45-29-44-36)26-23-35(31-18-20-33(39)21-19-31)41-38(40-24-8-5-2)32-13-10-9-11-14-32/h4,7,9-11,13-23,27H,1,5-6,8,12,24-26,28-29H2,2-3H3,(H,40,41)/b15-7-,34-16+,35-23+
InChIKeyIKTUDUBCWYBYPN-VOUADPKGSA-N
XLogP8.29
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.79
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[(3E,5Z)-4-ethoxyocta-3,5,7-trienyl]amino]-1-(4-fluorophenyl)prop-1-enyl]-N'-butylbenzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-Benzodioxol-5-ylmethyl)-2-phenylquinazolin-4-imine;hydrochloride
CID 137640029
N'-(4-methoxyphenyl)-N-phenyl-1,3-benzodioxole-5-carboximidamide
CID 72375494
Benzenecarboximidamide, N-(2-(4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl)ethyl)-4-ethoxy-, monohydrochloride
CID 3079371
Benzenecarboximidamide, N-(2-(4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl)ethyl)-4-propoxy-,monohydrochloride
CID 3079374
5-Benzo[1,3]dioxol-5-yl-2,3-dihydro-imidazo[2,1-a]isoquinoline
CID 9971461
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]acetamide
CID 49807270
1-(3-butyl-5-fluoro-2-phenyl-4,5-dihydroimidazol-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 60096008
2-(1,3-Benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-[(4-fluorophenyl)methyl]guanidine
CID 67370578
1-(1,3-Benzodioxol-5-ylmethyl)-3-(diaminomethylidene)-2-[(3,4-difluorophenyl)methyl]guanidine
CID 67372836
1-(Cyclobutadienyl)-3-[4-(2-fluorophenoxy)-3-methoxyphenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87202965
1-(Cyclobutadienyl)-3-(2-fluoro-5-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87658396
1-(Cyclobutadienyl)-3-[4-(3-fluorophenoxy)-3-methoxyphenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87658626

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[(3E,5Z)-4-ethoxyocta-3,5,7-trienyl]amino]-1-(4-fluorophenyl)prop-1-enyl]-N'-butylbenzenecarboximidamide?
The IUPAC name of N-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[(3E,5Z)-4-ethoxyocta-3,5,7-trienyl]amino]-1-(4-fluorophenyl)prop-1-enyl]-N'-butylbenzenecarboximidamide (CID 142815204) is N-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[(3E,5Z)-4-ethoxyocta-3,5,7-trienyl]amino]-1-(4-fluorophenyl)prop-1-enyl]-N'-butylbenzenecarboximidamide.
What is the SMILES notation for N-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[(3E,5Z)-4-ethoxyocta-3,5,7-trienyl]amino]-1-(4-fluorophenyl)prop-1-enyl]-N'-butylbenzenecarboximidamide?
The canonical SMILES for N-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[(3E,5Z)-4-ethoxyocta-3,5,7-trienyl]amino]-1-(4-fluorophenyl)prop-1-enyl]-N'-butylbenzenecarboximidamide is C=C/C=C\C(=C/CCN(C/C=C(/N/C(=N/CCCC)c1ccccc1)c1ccc(F)cc1)Cc1ccc2c(c1)OCO2)OCC.
What is the InChIKey of N-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[(3E,5Z)-4-ethoxyocta-3,5,7-trienyl]amino]-1-(4-fluorophenyl)prop-1-enyl]-N'-butylbenzenecarboximidamide?
The InChIKey is IKTUDUBCWYBYPN-VOUADPKGSA-N. The full InChI is InChI=1S/C38H44FN3O3/c1-4-7-15-34(43-6-3)16-12-25-42(28-30-17-22-36-37(27-30)45-29-44-36)26-23-35(31-18-20-33(39)21-19-31)41-38(40-24-8-5-2)32-13-10-9-11-14-32/h4,7,9-11,13-23,27H,1,5-6,8,12,24-26,28-29H2,2-3H3,(H,40,41)/b15-7-,34-16+,35-23+.
What are the key properties of N-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[(3E,5Z)-4-ethoxyocta-3,5,7-trienyl]amino]-1-(4-fluorophenyl)prop-1-enyl]-N'-butylbenzenecarboximidamide?
N-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[(3E,5Z)-4-ethoxyocta-3,5,7-trienyl]amino]-1-(4-fluorophenyl)prop-1-enyl]-N'-butylbenzenecarboximidamide has a molecular weight of 609.79 g/mol, XLogP of 8.29, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[(3E,5Z)-4-ethoxyocta-3,5,7-trienyl]amino]-1-(4-fluorophenyl)prop-1-enyl]-N'-butylbenzenecarboximidamide is sourced from PubChem (CID 142815204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).