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

C18H23F3N4O — CID 137176685

IUPAC(E)-3-(cyclohexylamino)-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESNC(=O)C(=C/NC1CCCCC1)/C(N)=N/c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C18H23F3N4O/c19-18(20,21)10-12-6-8-14(9-7-12)25-16(22)15(17(23)26)11-24-13-4-2-1-3-5-13/h6-9,11,13,24H,1-5,10H2,(H2,22,25)(H2,23,26)/b15-11+
InChIKeyOIQISJULSQICJN-RVDMUPIBSA-N
MW368.40 g/mol
LogP3.07
Rot. Bonds6

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

(E)-3-(cyclohexylamino)-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176685) has the molecular formula C18H23F3N4O and a molecular weight of 368.40 g/mol. Its IUPAC name is (E)-3-(cyclohexylamino)-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(cyclohexylamino)-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176685
Molecular FormulaC18H23F3N4O
Molecular Weight368.40 g/mol
Exact Mass368.18
IUPAC Name(E)-3-(cyclohexylamino)-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESNC(=O)C(=C/NC1CCCCC1)/C(N)=N/c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C18H23F3N4O/c19-18(20,21)10-12-6-8-14(9-7-12)25-16(22)15(17(23)26)11-24-13-4-2-1-3-5-13/h6-9,11,13,24H,1-5,10H2,(H2,22,25)(H2,23,26)/b15-11+
InChIKeyOIQISJULSQICJN-RVDMUPIBSA-N
XLogP3.07
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.07
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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Related Compounds

3-Amino-2-[(2-methylcyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123483264
3-Amino-2-[(2-cyanocyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123516014
1-[2-(Cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide
CID 123650103
3-Amino-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123655141
3-amino-2-[[2-(2H-azirin-3-yl)-4-(cyclopropylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123864846
1-[1-(Cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide
CID 123959816
4-amino-2-oxo-N'-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 136421547
N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 136950928
4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137028701
1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(2,2,2-trifluoroethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137093160
4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137152937
N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137156300

Frequently Asked Questions

What is the IUPAC name of (E)-3-(cyclohexylamino)-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-(cyclohexylamino)-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176685) is (E)-3-(cyclohexylamino)-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(cyclohexylamino)-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-(cyclohexylamino)-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide is NC(=O)C(=C/NC1CCCCC1)/C(N)=N/c1ccc(CC(F)(F)F)cc1.
What is the InChIKey of (E)-3-(cyclohexylamino)-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is OIQISJULSQICJN-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H23F3N4O/c19-18(20,21)10-12-6-8-14(9-7-12)25-16(22)15(17(23)26)11-24-13-4-2-1-3-5-13/h6-9,11,13,24H,1-5,10H2,(H2,22,25)(H2,23,26)/b15-11+.
What are the key properties of (E)-3-(cyclohexylamino)-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-(cyclohexylamino)-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 368.40 g/mol, XLogP of 3.07, 6 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-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).