1-N-[4-[1-[4-[cyclopropylmethyl(ethyl)amino]butan-2-yl-methylamino]buta-1,3-dien-2-yl]-6-(methylideneamino)cyclohexa-1,3-dien-1-yl]-1-N-methyl-3-N-[(2,2,2-trifluoroethylamino)methyl]cyclohexa-1,5-diene-1,3-diamine

C32H49F3N6 — CID 123717517

IUPAC1-N-[4-[1-[4-[cyclopropylmethyl(ethyl)amino]butan-2-yl-methylamino]buta-1,3-dien-2-yl]-6-(methylideneamino)cyclohexa-1,3-dien-1-yl]-1-N-methyl-3-N-[(2,2,2-trifluoroethylamino)methyl]cyclohexa-1,5-diene-1,3-diamine
SMILESC=CC(=CN(C)C(C)CCN(CC)CC1CC1)C1=CC=C(N(C)C2=CC(NCNCC(F)(F)F)CC=C2)C(N=C)C1
InChIInChI=1S/C32H49F3N6/c1-7-26(21-39(5)24(3)16-17-41(8-2)20-25-12-13-25)27-14-15-31(30(18-27)36-4)40(6)29-11-9-10-28(19-29)38-23-37-22-32(33,34)35/h7,9,11,14-15,19,21,24-25,28,30,37-38H,1,4,8,10,12-13,16-18,20,22-23H2,2-3,5-6H3
InChIKeyJITXWKWVDAWFFV-UHFFFAOYSA-N
MW574.78 g/mol
LogP5.62
Rot. Bonds17

About 1-N-[4-[1-[4-[cyclopropylmethyl(ethyl)amino]butan-2-yl-methylamino]buta-1,3-dien-2-yl]-6-(methylideneamino)cyclohexa-1,3-dien-1-yl]-1-N-methyl-3-N-[(2,2,2-trifluoroethylamino)methyl]cyclohexa-1,5-diene-1,3-diamine

1-N-[4-[1-[4-[cyclopropylmethyl(ethyl)amino]butan-2-yl-methylamino]buta-1,3-dien-2-yl]-6-(methylideneamino)cyclohexa-1,3-dien-1-yl]-1-N-methyl-3-N-[(2,2,2-trifluoroethylamino)methyl]cyclohexa-1,5-diene-1,3-diamine (PubChem CID 123717517) has the molecular formula C32H49F3N6 and a molecular weight of 574.78 g/mol. Its IUPAC name is 1-N-[4-[1-[4-[cyclopropylmethyl(ethyl)amino]butan-2-yl-methylamino]buta-1,3-dien-2-yl]-6-(methylideneamino)cyclohexa-1,3-dien-1-yl]-1-N-methyl-3-N-[(2,2,2-trifluoroethylamino)methyl]cyclohexa-1,5-diene-1,3-diamine.

Molecular Properties

Compound Name1-N-[4-[1-[4-[cyclopropylmethyl(ethyl)amino]butan-2-yl-methylamino]buta-1,3-dien-2-yl]-6-(methylideneamino)cyclohexa-1,3-dien-1-yl]-1-N-methyl-3-N-[(2,2,2-trifluoroethylamino)methyl]cyclohexa-1,5-diene-1,3-diamine
PubChem CID123717517
Molecular FormulaC32H49F3N6
Molecular Weight574.78 g/mol
Exact Mass574.40
IUPAC Name1-N-[4-[1-[4-[cyclopropylmethyl(ethyl)amino]butan-2-yl-methylamino]buta-1,3-dien-2-yl]-6-(methylideneamino)cyclohexa-1,3-dien-1-yl]-1-N-methyl-3-N-[(2,2,2-trifluoroethylamino)methyl]cyclohexa-1,5-diene-1,3-diamine
SMILESC=CC(=CN(C)C(C)CCN(CC)CC1CC1)C1=CC=C(N(C)C2=CC(NCNCC(F)(F)F)CC=C2)C(N=C)C1
InChIInChI=1S/C32H49F3N6/c1-7-26(21-39(5)24(3)16-17-41(8-2)20-25-12-13-25)27-14-15-31(30(18-27)36-4)40(6)29-11-9-10-28(19-29)38-23-37-22-32(33,34)35/h7,9,11,14-15,19,21,24-25,28,30,37-38H,1,4,8,10,12-13,16-18,20,22-23H2,2-3,5-6H3
InChIKeyJITXWKWVDAWFFV-UHFFFAOYSA-N
XLogP5.62
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.78
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-N-[4-[1-[4-[cyclopropylmethyl(ethyl)amino]butan-2-yl-methylamino]buta-1,3-dien-2-yl]-6-(methylideneamino)cyclohexa-1,3-dien-1-yl]-1-N-methyl-3-N-[(2,2,2-trifluoroethylamino)methyl]cyclohexa-1,5-diene-1,3-diamine 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

(Z)-N'-[[(6E)-6-[(E)-3-amino-3-(cyclopropylamino)prop-2-enylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]methyl]-2-(but-1-en-2-yliminomethyl)-3-(4,4-difluoropiperidin-1-yl)but-1-ene-1,4-diamine
CID 88884674
1-N,5-dimethyl-1-N-[6-(methylideneamino)-4-[1-[methyl-[1-(2-methylbutyl)azepan-4-yl]amino]buta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]-3-N-[1-(2,2,2-trifluoroethylamino)ethyl]cyclohexa-1,5-diene-1,3-diamine
CID 123611706
(1Z)-1-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-N-[5-[(dimethylamino)methyl-[(Z)-2-(methylideneamino)ethenyl]amino]pent-1-en-3-yl]buta-1,3-diene-1,2,3-triamine
CID 155480419

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[1-[4-[cyclopropylmethyl(ethyl)amino]butan-2-yl-methylamino]buta-1,3-dien-2-yl]-6-(methylideneamino)cyclohexa-1,3-dien-1-yl]-1-N-methyl-3-N-[(2,2,2-trifluoroethylamino)methyl]cyclohexa-1,5-diene-1,3-diamine?
The IUPAC name of 1-N-[4-[1-[4-[cyclopropylmethyl(ethyl)amino]butan-2-yl-methylamino]buta-1,3-dien-2-yl]-6-(methylideneamino)cyclohexa-1,3-dien-1-yl]-1-N-methyl-3-N-[(2,2,2-trifluoroethylamino)methyl]cyclohexa-1,5-diene-1,3-diamine (CID 123717517) is 1-N-[4-[1-[4-[cyclopropylmethyl(ethyl)amino]butan-2-yl-methylamino]buta-1,3-dien-2-yl]-6-(methylideneamino)cyclohexa-1,3-dien-1-yl]-1-N-methyl-3-N-[(2,2,2-trifluoroethylamino)methyl]cyclohexa-1,5-diene-1,3-diamine.
What is the SMILES notation for 1-N-[4-[1-[4-[cyclopropylmethyl(ethyl)amino]butan-2-yl-methylamino]buta-1,3-dien-2-yl]-6-(methylideneamino)cyclohexa-1,3-dien-1-yl]-1-N-methyl-3-N-[(2,2,2-trifluoroethylamino)methyl]cyclohexa-1,5-diene-1,3-diamine?
The canonical SMILES for 1-N-[4-[1-[4-[cyclopropylmethyl(ethyl)amino]butan-2-yl-methylamino]buta-1,3-dien-2-yl]-6-(methylideneamino)cyclohexa-1,3-dien-1-yl]-1-N-methyl-3-N-[(2,2,2-trifluoroethylamino)methyl]cyclohexa-1,5-diene-1,3-diamine is C=CC(=CN(C)C(C)CCN(CC)CC1CC1)C1=CC=C(N(C)C2=CC(NCNCC(F)(F)F)CC=C2)C(N=C)C1.
What is the InChIKey of 1-N-[4-[1-[4-[cyclopropylmethyl(ethyl)amino]butan-2-yl-methylamino]buta-1,3-dien-2-yl]-6-(methylideneamino)cyclohexa-1,3-dien-1-yl]-1-N-methyl-3-N-[(2,2,2-trifluoroethylamino)methyl]cyclohexa-1,5-diene-1,3-diamine?
The InChIKey is JITXWKWVDAWFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49F3N6/c1-7-26(21-39(5)24(3)16-17-41(8-2)20-25-12-13-25)27-14-15-31(30(18-27)36-4)40(6)29-11-9-10-28(19-29)38-23-37-22-32(33,34)35/h7,9,11,14-15,19,21,24-25,28,30,37-38H,1,4,8,10,12-13,16-18,20,22-23H2,2-3,5-6H3.
What are the key properties of 1-N-[4-[1-[4-[cyclopropylmethyl(ethyl)amino]butan-2-yl-methylamino]buta-1,3-dien-2-yl]-6-(methylideneamino)cyclohexa-1,3-dien-1-yl]-1-N-methyl-3-N-[(2,2,2-trifluoroethylamino)methyl]cyclohexa-1,5-diene-1,3-diamine?
1-N-[4-[1-[4-[cyclopropylmethyl(ethyl)amino]butan-2-yl-methylamino]buta-1,3-dien-2-yl]-6-(methylideneamino)cyclohexa-1,3-dien-1-yl]-1-N-methyl-3-N-[(2,2,2-trifluoroethylamino)methyl]cyclohexa-1,5-diene-1,3-diamine has a molecular weight of 574.78 g/mol, XLogP of 5.62, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[1-[4-[cyclopropylmethyl(ethyl)amino]butan-2-yl-methylamino]buta-1,3-dien-2-yl]-6-(methylideneamino)cyclohexa-1,3-dien-1-yl]-1-N-methyl-3-N-[(2,2,2-trifluoroethylamino)methyl]cyclohexa-1,5-diene-1,3-diamine is sourced from PubChem (CID 123717517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).