(1E)-4-N-[(5-fluoro-3a,4-dihydro-1H-benzimidazol-2-yl)methyl]-1-N,4-N,2-trimethyl-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine

C20H28FN5 — CID 138665611

IUPAC(1E)-4-N-[(5-fluoro-3a,4-dihydro-1H-benzimidazol-2-yl)methyl]-1-N,4-N,2-trimethyl-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine
SMILESC=N/C(NC)=C(\C)C(C(=C)N(C)CC1=NC2CC(F)=CC=C2N1)=C(C)C
InChIInChI=1S/C20H28FN5/c1-12(2)19(13(3)20(22-5)23-6)14(4)26(7)11-18-24-16-9-8-15(21)10-17(16)25-18/h8-9,17,23H,4-5,10-11H2,1-3,6-7H3,(H,24,25)/b20-13-
InChIKeyBTYORIWMTZRIED-MOSHPQCFSA-N
MW357.48 g/mol
LogP3.43
Rot. Bonds7

About (1E)-4-N-[(5-fluoro-3a,4-dihydro-1H-benzimidazol-2-yl)methyl]-1-N,4-N,2-trimethyl-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine

(1E)-4-N-[(5-fluoro-3a,4-dihydro-1H-benzimidazol-2-yl)methyl]-1-N,4-N,2-trimethyl-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine (PubChem CID 138665611) has the molecular formula C20H28FN5 and a molecular weight of 357.48 g/mol. Its IUPAC name is (1E)-4-N-[(5-fluoro-3a,4-dihydro-1H-benzimidazol-2-yl)methyl]-1-N,4-N,2-trimethyl-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine.

Molecular Properties

Compound Name(1E)-4-N-[(5-fluoro-3a,4-dihydro-1H-benzimidazol-2-yl)methyl]-1-N,4-N,2-trimethyl-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine
PubChem CID138665611
Molecular FormulaC20H28FN5
Molecular Weight357.48 g/mol
Exact Mass357.23
IUPAC Name(1E)-4-N-[(5-fluoro-3a,4-dihydro-1H-benzimidazol-2-yl)methyl]-1-N,4-N,2-trimethyl-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine
SMILESC=N/C(NC)=C(\C)C(C(=C)N(C)CC1=NC2CC(F)=CC=C2N1)=C(C)C
InChIInChI=1S/C20H28FN5/c1-12(2)19(13(3)20(22-5)23-6)14(4)26(7)11-18-24-16-9-8-15(21)10-17(16)25-18/h8-9,17,23H,4-5,10-11H2,1-3,6-7H3,(H,24,25)/b20-13-
InChIKeyBTYORIWMTZRIED-MOSHPQCFSA-N
XLogP3.43
TPSA52.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-4-N-[(5-fluoro-3a,4-dihydro-1H-benzimidazol-2-yl)methyl]-1-N,4-N,2-trimethyl-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine?
The IUPAC name of (1E)-4-N-[(5-fluoro-3a,4-dihydro-1H-benzimidazol-2-yl)methyl]-1-N,4-N,2-trimethyl-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine (CID 138665611) is (1E)-4-N-[(5-fluoro-3a,4-dihydro-1H-benzimidazol-2-yl)methyl]-1-N,4-N,2-trimethyl-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine.
What is the SMILES notation for (1E)-4-N-[(5-fluoro-3a,4-dihydro-1H-benzimidazol-2-yl)methyl]-1-N,4-N,2-trimethyl-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine?
The canonical SMILES for (1E)-4-N-[(5-fluoro-3a,4-dihydro-1H-benzimidazol-2-yl)methyl]-1-N,4-N,2-trimethyl-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine is C=N/C(NC)=C(\C)C(C(=C)N(C)CC1=NC2CC(F)=CC=C2N1)=C(C)C.
What is the InChIKey of (1E)-4-N-[(5-fluoro-3a,4-dihydro-1H-benzimidazol-2-yl)methyl]-1-N,4-N,2-trimethyl-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine?
The InChIKey is BTYORIWMTZRIED-MOSHPQCFSA-N. The full InChI is InChI=1S/C20H28FN5/c1-12(2)19(13(3)20(22-5)23-6)14(4)26(7)11-18-24-16-9-8-15(21)10-17(16)25-18/h8-9,17,23H,4-5,10-11H2,1-3,6-7H3,(H,24,25)/b20-13-.
What are the key properties of (1E)-4-N-[(5-fluoro-3a,4-dihydro-1H-benzimidazol-2-yl)methyl]-1-N,4-N,2-trimethyl-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine?
(1E)-4-N-[(5-fluoro-3a,4-dihydro-1H-benzimidazol-2-yl)methyl]-1-N,4-N,2-trimethyl-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine has a molecular weight of 357.48 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-4-N-[(5-fluoro-3a,4-dihydro-1H-benzimidazol-2-yl)methyl]-1-N,4-N,2-trimethyl-1-(methylideneamino)-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine is sourced from PubChem (CID 138665611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).