tert-butyl N-[[3-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-4-cyanocyclohexyl]methyl]carbamate

C23H31FN6O3 — CID 137176651

IUPACtert-butyl N-[[3-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-4-cyanocyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(C#N)C(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)C1
InChIInChI=1S/C23H31FN6O3/c1-23(2,3)33-22(32)29-12-14-4-5-15(11-25)19(10-14)28-13-18(21(27)31)20(26)30-17-8-6-16(24)7-9-17/h6-9,13-15,19,28H,4-5,10,12H2,1-3H3,(H2,26,30)(H2,27,31)(H,29,32)/b18-13+
InChIKeyPNSNBUZTQMGSLZ-QGOAFFKASA-N
MW458.54 g/mol
LogP2.61
Rot. Bonds7

About tert-butyl N-[[3-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-4-cyanocyclohexyl]methyl]carbamate

tert-butyl N-[[3-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-4-cyanocyclohexyl]methyl]carbamate (PubChem CID 137176651) has the molecular formula C23H31FN6O3 and a molecular weight of 458.54 g/mol. Its IUPAC name is tert-butyl N-[[3-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-4-cyanocyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-4-cyanocyclohexyl]methyl]carbamate
PubChem CID137176651
Molecular FormulaC23H31FN6O3
Molecular Weight458.54 g/mol
Exact Mass458.24
IUPAC Nametert-butyl N-[[3-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-4-cyanocyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(C#N)C(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)C1
InChIInChI=1S/C23H31FN6O3/c1-23(2,3)33-22(32)29-12-14-4-5-15(11-25)19(10-14)28-13-18(21(27)31)20(26)30-17-8-6-16(24)7-9-17/h6-9,13-15,19,28H,4-5,10,12H2,1-3H3,(H2,26,30)(H2,27,31)(H,29,32)/b18-13+
InChIKeyPNSNBUZTQMGSLZ-QGOAFFKASA-N
XLogP2.61
TPSA155.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 136950928
(E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176700
(E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176712
(E)-3-[[(1S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176754
tert-butyl N-[(1S,4R)-4-[[(E)-3-amino-2-carbamoyl-3-[4-(trifluoromethyl)phenyl]iminoprop-1-enyl]amino]-3-cyanocyclohexyl]carbamate
CID 137176769
(E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137176807
(E)-3-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176827
(E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137176829
(E)-3-[[(1S,4R)-4-amino-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176836
(E)-3-[[(1R,4S)-2-cyano-4-(2-methylpropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176880
(1-methylcyclopropyl)methyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-cyanopiperidine-1-carboxylate
CID 137208721
(E)-3-[[(3R,4S)-3-cyanopiperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137208750

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-4-cyanocyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-4-cyanocyclohexyl]methyl]carbamate (CID 137176651) is tert-butyl N-[[3-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-4-cyanocyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-4-cyanocyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-4-cyanocyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(C#N)C(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl N-[[3-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-4-cyanocyclohexyl]methyl]carbamate?
The InChIKey is PNSNBUZTQMGSLZ-QGOAFFKASA-N. The full InChI is InChI=1S/C23H31FN6O3/c1-23(2,3)33-22(32)29-12-14-4-5-15(11-25)19(10-14)28-13-18(21(27)31)20(26)30-17-8-6-16(24)7-9-17/h6-9,13-15,19,28H,4-5,10,12H2,1-3H3,(H2,26,30)(H2,27,31)(H,29,32)/b18-13+.
What are the key properties of tert-butyl N-[[3-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-4-cyanocyclohexyl]methyl]carbamate?
tert-butyl N-[[3-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-4-cyanocyclohexyl]methyl]carbamate has a molecular weight of 458.54 g/mol, XLogP of 2.61, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-4-cyanocyclohexyl]methyl]carbamate is sourced from PubChem (CID 137176651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).