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

C17H21F3N4O — CID 137176703

IUPAC(E)-3-(cyclohexylamino)-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESNC(=O)C(=C/NC1CCCCC1)/C(N)=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H21F3N4O/c18-17(19,20)11-6-8-13(9-7-11)24-15(21)14(16(22)25)10-23-12-4-2-1-3-5-12/h6-10,12,23H,1-5H2,(H2,21,24)(H2,22,25)/b14-10+
InChIKeyNFCYJJJIKQECOO-GXDHUFHOSA-N
MW354.38 g/mol
LogP2.99
Rot. Bonds5

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

(E)-3-(cyclohexylamino)-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176703) has the molecular formula C17H21F3N4O and a molecular weight of 354.38 g/mol. Its IUPAC name is (E)-3-(cyclohexylamino)-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(cyclohexylamino)-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176703
Molecular FormulaC17H21F3N4O
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC Name(E)-3-(cyclohexylamino)-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESNC(=O)C(=C/NC1CCCCC1)/C(N)=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H21F3N4O/c18-17(19,20)11-6-8-13(9-7-11)24-15(21)14(16(22)25)10-23-12-4-2-1-3-5-12/h6-10,12,23H,1-5H2,(H2,21,24)(H2,22,25)/b14-10+
InChIKeyNFCYJJJIKQECOO-GXDHUFHOSA-N
XLogP2.99
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.99
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-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-(cyclohexylamino)-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176703) is (E)-3-(cyclohexylamino)-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(cyclohexylamino)-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-(cyclohexylamino)-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide is NC(=O)C(=C/NC1CCCCC1)/C(N)=N/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-3-(cyclohexylamino)-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is NFCYJJJIKQECOO-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H21F3N4O/c18-17(19,20)11-6-8-13(9-7-11)24-15(21)14(16(22)25)10-23-12-4-2-1-3-5-12/h6-10,12,23H,1-5H2,(H2,21,24)(H2,22,25)/b14-10+.
What are the key properties of (E)-3-(cyclohexylamino)-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-(cyclohexylamino)-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 354.38 g/mol, XLogP of 2.99, 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-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).