(E)-3-(cyclohexylamino)-2-[N'-[4-(1-fluoro-2-methylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide

C20H29FN4O — CID 137176775

IUPAC(E)-3-(cyclohexylamino)-2-[N'-[4-(1-fluoro-2-methylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC(C)(CF)c1ccc(/N=C(N)/C(=C\NC2CCCCC2)C(N)=O)cc1
InChIInChI=1S/C20H29FN4O/c1-20(2,13-21)14-8-10-16(11-9-14)25-18(22)17(19(23)26)12-24-15-6-4-3-5-7-15/h8-12,15,24H,3-7,13H2,1-2H3,(H2,22,25)(H2,23,26)/b17-12+
InChIKeyKUQNDRTWGNWILC-SFQUDFHCSA-N
MW360.48 g/mol
LogP3.21
Rot. Bonds7

About (E)-3-(cyclohexylamino)-2-[N'-[4-(1-fluoro-2-methylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide

(E)-3-(cyclohexylamino)-2-[N'-[4-(1-fluoro-2-methylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176775) has the molecular formula C20H29FN4O and a molecular weight of 360.48 g/mol. Its IUPAC name is (E)-3-(cyclohexylamino)-2-[N'-[4-(1-fluoro-2-methylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(cyclohexylamino)-2-[N'-[4-(1-fluoro-2-methylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176775
Molecular FormulaC20H29FN4O
Molecular Weight360.48 g/mol
Exact Mass360.23
IUPAC Name(E)-3-(cyclohexylamino)-2-[N'-[4-(1-fluoro-2-methylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC(C)(CF)c1ccc(/N=C(N)/C(=C\NC2CCCCC2)C(N)=O)cc1
InChIInChI=1S/C20H29FN4O/c1-20(2,13-21)14-8-10-16(11-9-14)25-18(22)17(19(23)26)12-24-15-6-4-3-5-7-15/h8-12,15,24H,3-7,13H2,1-2H3,(H2,22,25)(H2,23,26)/b17-12+
InChIKeyKUQNDRTWGNWILC-SFQUDFHCSA-N
XLogP3.21
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.21
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-(1-fluoro-2-methylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-(cyclohexylamino)-2-[N'-[4-(1-fluoro-2-methylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176775) is (E)-3-(cyclohexylamino)-2-[N'-[4-(1-fluoro-2-methylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(cyclohexylamino)-2-[N'-[4-(1-fluoro-2-methylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-(cyclohexylamino)-2-[N'-[4-(1-fluoro-2-methylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide is CC(C)(CF)c1ccc(/N=C(N)/C(=C\NC2CCCCC2)C(N)=O)cc1.
What is the InChIKey of (E)-3-(cyclohexylamino)-2-[N'-[4-(1-fluoro-2-methylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is KUQNDRTWGNWILC-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H29FN4O/c1-20(2,13-21)14-8-10-16(11-9-14)25-18(22)17(19(23)26)12-24-15-6-4-3-5-7-15/h8-12,15,24H,3-7,13H2,1-2H3,(H2,22,25)(H2,23,26)/b17-12+.
What are the key properties of (E)-3-(cyclohexylamino)-2-[N'-[4-(1-fluoro-2-methylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-(cyclohexylamino)-2-[N'-[4-(1-fluoro-2-methylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 360.48 g/mol, XLogP of 3.21, 7 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-(1-fluoro-2-methylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).