(E)-3-(cyclohexylamino)-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

C16H21FN4O — CID 137176667

IUPAC(E)-3-(cyclohexylamino)-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESNC(=O)C(=C/NC1CCCCC1)/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C16H21FN4O/c17-11-6-8-13(9-7-11)21-15(18)14(16(19)22)10-20-12-4-2-1-3-5-12/h6-10,12,20H,1-5H2,(H2,18,21)(H2,19,22)/b14-10+
InChIKeyKHNODRUZFNAFBS-GXDHUFHOSA-N
MW304.37 g/mol
LogP2.11
Rot. Bonds5

About (E)-3-(cyclohexylamino)-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

(E)-3-(cyclohexylamino)-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (PubChem CID 137176667) has the molecular formula C16H21FN4O and a molecular weight of 304.37 g/mol. Its IUPAC name is (E)-3-(cyclohexylamino)-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(cyclohexylamino)-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
PubChem CID137176667
Molecular FormulaC16H21FN4O
Molecular Weight304.37 g/mol
Exact Mass304.17
IUPAC Name(E)-3-(cyclohexylamino)-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESNC(=O)C(=C/NC1CCCCC1)/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C16H21FN4O/c17-11-6-8-13(9-7-11)21-15(18)14(16(19)22)10-20-12-4-2-1-3-5-12/h6-10,12,20H,1-5H2,(H2,18,21)(H2,19,22)/b14-10+
InChIKeyKHNODRUZFNAFBS-GXDHUFHOSA-N
XLogP2.11
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-3-(cyclohexylamino)-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-(cyclohexylamino)-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (CID 137176667) is (E)-3-(cyclohexylamino)-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(cyclohexylamino)-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-(cyclohexylamino)-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is NC(=O)C(=C/NC1CCCCC1)/C(N)=N/c1ccc(F)cc1.
What is the InChIKey of (E)-3-(cyclohexylamino)-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The InChIKey is KHNODRUZFNAFBS-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H21FN4O/c17-11-6-8-13(9-7-11)21-15(18)14(16(19)22)10-20-12-4-2-1-3-5-12/h6-10,12,20H,1-5H2,(H2,18,21)(H2,19,22)/b14-10+.
What are the key properties of (E)-3-(cyclohexylamino)-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
(E)-3-(cyclohexylamino)-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide has a molecular weight of 304.37 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(cyclohexylamino)-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).