2-[3-(methylamino)propyliminomethyl]-4-N-[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]benzene-1,4-diamine

C23H30F3N5 — CID 167300100

IUPAC2-[3-(methylamino)propyliminomethyl]-4-N-[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]benzene-1,4-diamine
SMILESCNCCC/N=C/c1cc(Nc2ccc(N3CCC(C(F)(F)F)CC3)cc2)ccc1N
InChIInChI=1S/C23H30F3N5/c1-28-11-2-12-29-16-17-15-20(5-8-22(17)27)30-19-3-6-21(7-4-19)31-13-9-18(10-14-31)23(24,25)26/h3-8,15-16,18,28,30H,2,9-14,27H2,1H3/b29-16+
InChIKeyCYBBPIGMQOKLJK-MUFRIFMGSA-N
MW433.52 g/mol
LogP4.82
Rot. Bonds8

About 2-[3-(methylamino)propyliminomethyl]-4-N-[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]benzene-1,4-diamine

2-[3-(methylamino)propyliminomethyl]-4-N-[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]benzene-1,4-diamine (PubChem CID 167300100) has the molecular formula C23H30F3N5 and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-[3-(methylamino)propyliminomethyl]-4-N-[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-[3-(methylamino)propyliminomethyl]-4-N-[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]benzene-1,4-diamine
PubChem CID167300100
Molecular FormulaC23H30F3N5
Molecular Weight433.52 g/mol
Exact Mass433.25
IUPAC Name2-[3-(methylamino)propyliminomethyl]-4-N-[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]benzene-1,4-diamine
SMILESCNCCC/N=C/c1cc(Nc2ccc(N3CCC(C(F)(F)F)CC3)cc2)ccc1N
InChIInChI=1S/C23H30F3N5/c1-28-11-2-12-29-16-17-15-20(5-8-22(17)27)30-19-3-6-21(7-4-19)31-13-9-18(10-14-31)23(24,25)26/h3-8,15-16,18,28,30H,2,9-14,27H2,1H3/b29-16+
InChIKeyCYBBPIGMQOKLJK-MUFRIFMGSA-N
XLogP4.82
TPSA65.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)propyliminomethyl]-4-N-[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]benzene-1,4-diamine?
The IUPAC name of 2-[3-(methylamino)propyliminomethyl]-4-N-[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]benzene-1,4-diamine (CID 167300100) is 2-[3-(methylamino)propyliminomethyl]-4-N-[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]benzene-1,4-diamine.
What is the SMILES notation for 2-[3-(methylamino)propyliminomethyl]-4-N-[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]benzene-1,4-diamine?
The canonical SMILES for 2-[3-(methylamino)propyliminomethyl]-4-N-[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]benzene-1,4-diamine is CNCCC/N=C/c1cc(Nc2ccc(N3CCC(C(F)(F)F)CC3)cc2)ccc1N.
What is the InChIKey of 2-[3-(methylamino)propyliminomethyl]-4-N-[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]benzene-1,4-diamine?
The InChIKey is CYBBPIGMQOKLJK-MUFRIFMGSA-N. The full InChI is InChI=1S/C23H30F3N5/c1-28-11-2-12-29-16-17-15-20(5-8-22(17)27)30-19-3-6-21(7-4-19)31-13-9-18(10-14-31)23(24,25)26/h3-8,15-16,18,28,30H,2,9-14,27H2,1H3/b29-16+.
What are the key properties of 2-[3-(methylamino)propyliminomethyl]-4-N-[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]benzene-1,4-diamine?
2-[3-(methylamino)propyliminomethyl]-4-N-[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]benzene-1,4-diamine has a molecular weight of 433.52 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)propyliminomethyl]-4-N-[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]benzene-1,4-diamine is sourced from PubChem (CID 167300100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).