(1R)-1-N'-[(3Z)-3-[(E)-2-(ethylideneamino)-1-propan-2-ylprop-1-enyl]-6-iminohepta-1,3-dien-2-yl]-2-fluoropent-4-ene-1,1-diamine

C20H33FN4 — CID 137410324

IUPAC(1R)-1-N'-[(3Z)-3-[(E)-2-(ethylideneamino)-1-propan-2-ylprop-1-enyl]-6-iminohepta-1,3-dien-2-yl]-2-fluoropent-4-ene-1,1-diamine
SMILES[H]/N=C(\C)C/C=C(C(=C)N[C@@H](N)C(F)CC=C)/C(=C(C)/N=C/C)C(C)C
InChIInChI=1S/C20H33FN4/c1-8-10-18(21)20(23)25-15(6)17(12-11-14(5)22)19(13(3)4)16(7)24-9-2/h8-9,12-13,18,20,22,25H,1,6,10-11,23H2,2-5,7H3/b17-12+,19-16+,22-14+,24-9+/t18?,20-/m1/s1
InChIKeyDSRZOQGWGLMFHJ-XBZNVXAISA-N
MW348.51 g/mol
LogP4.67
Rot. Bonds11

About (1R)-1-N'-[(3Z)-3-[(E)-2-(ethylideneamino)-1-propan-2-ylprop-1-enyl]-6-iminohepta-1,3-dien-2-yl]-2-fluoropent-4-ene-1,1-diamine

(1R)-1-N'-[(3Z)-3-[(E)-2-(ethylideneamino)-1-propan-2-ylprop-1-enyl]-6-iminohepta-1,3-dien-2-yl]-2-fluoropent-4-ene-1,1-diamine (PubChem CID 137410324) has the molecular formula C20H33FN4 and a molecular weight of 348.51 g/mol. Its IUPAC name is (1R)-1-N'-[(3Z)-3-[(E)-2-(ethylideneamino)-1-propan-2-ylprop-1-enyl]-6-iminohepta-1,3-dien-2-yl]-2-fluoropent-4-ene-1,1-diamine.

Molecular Properties

Compound Name(1R)-1-N'-[(3Z)-3-[(E)-2-(ethylideneamino)-1-propan-2-ylprop-1-enyl]-6-iminohepta-1,3-dien-2-yl]-2-fluoropent-4-ene-1,1-diamine
PubChem CID137410324
Molecular FormulaC20H33FN4
Molecular Weight348.51 g/mol
Exact Mass348.27
IUPAC Name(1R)-1-N'-[(3Z)-3-[(E)-2-(ethylideneamino)-1-propan-2-ylprop-1-enyl]-6-iminohepta-1,3-dien-2-yl]-2-fluoropent-4-ene-1,1-diamine
SMILES[H]/N=C(\C)C/C=C(C(=C)N[C@@H](N)C(F)CC=C)/C(=C(C)/N=C/C)C(C)C
InChIInChI=1S/C20H33FN4/c1-8-10-18(21)20(23)25-15(6)17(12-11-14(5)22)19(13(3)4)16(7)24-9-2/h8-9,12-13,18,20,22,25H,1,6,10-11,23H2,2-5,7H3/b17-12+,19-16+,22-14+,24-9+/t18?,20-/m1/s1
InChIKeyDSRZOQGWGLMFHJ-XBZNVXAISA-N
XLogP4.67
TPSA74.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R)-1-N'-[(3Z)-3-[(E)-2-(ethylideneamino)-1-propan-2-ylprop-1-enyl]-6-iminohepta-1,3-dien-2-yl]-2-fluoropent-4-ene-1,1-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R)-1-N'-[(3Z)-3-[(E)-2-(ethylideneamino)-1-propan-2-ylprop-1-enyl]-6-iminohepta-1,3-dien-2-yl]-2-fluoropent-4-ene-1,1-diamine?
The IUPAC name of (1R)-1-N'-[(3Z)-3-[(E)-2-(ethylideneamino)-1-propan-2-ylprop-1-enyl]-6-iminohepta-1,3-dien-2-yl]-2-fluoropent-4-ene-1,1-diamine (CID 137410324) is (1R)-1-N'-[(3Z)-3-[(E)-2-(ethylideneamino)-1-propan-2-ylprop-1-enyl]-6-iminohepta-1,3-dien-2-yl]-2-fluoropent-4-ene-1,1-diamine.
What is the SMILES notation for (1R)-1-N'-[(3Z)-3-[(E)-2-(ethylideneamino)-1-propan-2-ylprop-1-enyl]-6-iminohepta-1,3-dien-2-yl]-2-fluoropent-4-ene-1,1-diamine?
The canonical SMILES for (1R)-1-N'-[(3Z)-3-[(E)-2-(ethylideneamino)-1-propan-2-ylprop-1-enyl]-6-iminohepta-1,3-dien-2-yl]-2-fluoropent-4-ene-1,1-diamine is [H]/N=C(\C)C/C=C(C(=C)N[C@@H](N)C(F)CC=C)/C(=C(C)/N=C/C)C(C)C.
What is the InChIKey of (1R)-1-N'-[(3Z)-3-[(E)-2-(ethylideneamino)-1-propan-2-ylprop-1-enyl]-6-iminohepta-1,3-dien-2-yl]-2-fluoropent-4-ene-1,1-diamine?
The InChIKey is DSRZOQGWGLMFHJ-XBZNVXAISA-N. The full InChI is InChI=1S/C20H33FN4/c1-8-10-18(21)20(23)25-15(6)17(12-11-14(5)22)19(13(3)4)16(7)24-9-2/h8-9,12-13,18,20,22,25H,1,6,10-11,23H2,2-5,7H3/b17-12+,19-16+,22-14+,24-9+/t18?,20-/m1/s1.
What are the key properties of (1R)-1-N'-[(3Z)-3-[(E)-2-(ethylideneamino)-1-propan-2-ylprop-1-enyl]-6-iminohepta-1,3-dien-2-yl]-2-fluoropent-4-ene-1,1-diamine?
(1R)-1-N'-[(3Z)-3-[(E)-2-(ethylideneamino)-1-propan-2-ylprop-1-enyl]-6-iminohepta-1,3-dien-2-yl]-2-fluoropent-4-ene-1,1-diamine has a molecular weight of 348.51 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-N'-[(3Z)-3-[(E)-2-(ethylideneamino)-1-propan-2-ylprop-1-enyl]-6-iminohepta-1,3-dien-2-yl]-2-fluoropent-4-ene-1,1-diamine is sourced from PubChem (CID 137410324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).