(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[(1-formylpiperidin-4-yl)amino]prop-2-enamide

C16H20FN5O2 — CID 137208730

IUPAC(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[(1-formylpiperidin-4-yl)amino]prop-2-enamide
SMILESNC(=O)C(=C/NC1CCN(C=O)CC1)/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C16H20FN5O2/c17-11-1-3-13(4-2-11)21-15(18)14(16(19)24)9-20-12-5-7-22(10-23)8-6-12/h1-4,9-10,12,20H,5-8H2,(H2,18,21)(H2,19,24)/b14-9+
InChIKeyMPFJJLKXHNHLSK-NTEUORMPSA-N
MW333.37 g/mol
LogP0.39
Rot. Bonds6

About (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[(1-formylpiperidin-4-yl)amino]prop-2-enamide

(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[(1-formylpiperidin-4-yl)amino]prop-2-enamide (PubChem CID 137208730) has the molecular formula C16H20FN5O2 and a molecular weight of 333.37 g/mol. Its IUPAC name is (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[(1-formylpiperidin-4-yl)amino]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[(1-formylpiperidin-4-yl)amino]prop-2-enamide
PubChem CID137208730
Molecular FormulaC16H20FN5O2
Molecular Weight333.37 g/mol
Exact Mass333.16
IUPAC Name(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[(1-formylpiperidin-4-yl)amino]prop-2-enamide
SMILESNC(=O)C(=C/NC1CCN(C=O)CC1)/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C16H20FN5O2/c17-11-1-3-13(4-2-11)21-15(18)14(16(19)24)9-20-12-5-7-22(10-23)8-6-12/h1-4,9-10,12,20H,5-8H2,(H2,18,21)(H2,19,24)/b14-9+
InChIKeyMPFJJLKXHNHLSK-NTEUORMPSA-N
XLogP0.39
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[(1-formylpiperidin-4-yl)amino]prop-2-enamide?
The IUPAC name of (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[(1-formylpiperidin-4-yl)amino]prop-2-enamide (CID 137208730) is (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[(1-formylpiperidin-4-yl)amino]prop-2-enamide.
What is the SMILES notation for (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[(1-formylpiperidin-4-yl)amino]prop-2-enamide?
The canonical SMILES for (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[(1-formylpiperidin-4-yl)amino]prop-2-enamide is NC(=O)C(=C/NC1CCN(C=O)CC1)/C(N)=N/c1ccc(F)cc1.
What is the InChIKey of (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[(1-formylpiperidin-4-yl)amino]prop-2-enamide?
The InChIKey is MPFJJLKXHNHLSK-NTEUORMPSA-N. The full InChI is InChI=1S/C16H20FN5O2/c17-11-1-3-13(4-2-11)21-15(18)14(16(19)24)9-20-12-5-7-22(10-23)8-6-12/h1-4,9-10,12,20H,5-8H2,(H2,18,21)(H2,19,24)/b14-9+.
What are the key properties of (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[(1-formylpiperidin-4-yl)amino]prop-2-enamide?
(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[(1-formylpiperidin-4-yl)amino]prop-2-enamide has a molecular weight of 333.37 g/mol, XLogP of 0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[(1-formylpiperidin-4-yl)amino]prop-2-enamide is sourced from PubChem (CID 137208730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).