2,2-dimethylpropyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate

C21H30FN5O3 — CID 144556621

IUPAC2,2-dimethylpropyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)COC(=O)N1CCC(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CC1
InChIInChI=1S/C21H30FN5O3/c1-21(2,3)13-30-20(29)27-10-8-15(9-11-27)25-12-17(19(24)28)18(23)26-16-6-4-14(22)5-7-16/h4-7,12,15,25H,8-11,13H2,1-3H3,(H2,23,26)(H2,24,28)/b17-12+
InChIKeyUNNZFMBTTDTYKN-SFQUDFHCSA-N
MW419.50 g/mol
LogP2.42
Rot. Bonds6

About 2,2-dimethylpropyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate

2,2-dimethylpropyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate (PubChem CID 144556621) has the molecular formula C21H30FN5O3 and a molecular weight of 419.50 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
PubChem CID144556621
Molecular FormulaC21H30FN5O3
Molecular Weight419.50 g/mol
Exact Mass419.23
IUPAC Name2,2-dimethylpropyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)COC(=O)N1CCC(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CC1
InChIInChI=1S/C21H30FN5O3/c1-21(2,3)13-30-20(29)27-10-8-15(9-11-27)25-12-17(19(24)28)18(23)26-16-6-4-14(22)5-7-16/h4-7,12,15,25H,8-11,13H2,1-3H3,(H2,23,26)(H2,24,28)/b17-12+
InChIKeyUNNZFMBTTDTYKN-SFQUDFHCSA-N
XLogP2.42
TPSA123.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

9-[1-(4-fluoroanilino)ethyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxamide
CID 118709579
9-[1-(3-fluoroanilino)ethyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxamide
CID 118709580
2-Methoxyethyl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-methylpiperidine-1-carboxylate
CID 123164737
2-Cyclopropylethyl 3-amino-4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]piperidine-1-carboxylate
CID 123266006
2,2-Difluoroethyl 4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]-3-cyanopiperidine-1-carboxylate
CID 123365815
2,2,2-Trifluoroethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 123542285
2-Methoxyethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 124023761
(E)-3-(cyclohexylamino)-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137176667
cyclohexyl (4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate
CID 137208693
oxetan-3-yl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208695
2-methylpropyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208696
(1-methylpiperidin-4-yl)methyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208703

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate (CID 144556621) is 2,2-dimethylpropyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate is CC(C)(C)COC(=O)N1CCC(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CC1.
What is the InChIKey of 2,2-dimethylpropyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate?
The InChIKey is UNNZFMBTTDTYKN-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H30FN5O3/c1-21(2,3)13-30-20(29)27-10-8-15(9-11-27)25-12-17(19(24)28)18(23)26-16-6-4-14(22)5-7-16/h4-7,12,15,25H,8-11,13H2,1-3H3,(H2,23,26)(H2,24,28)/b17-12+.
What are the key properties of 2,2-dimethylpropyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate?
2,2-dimethylpropyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 144556621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).