4-[1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-cyanopropyl]piperidine-1-carboxylic acid

C20H25FN6O3 — CID 123571586

IUPAC4-[1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-cyanopropyl]piperidine-1-carboxylic acid
SMILESN#CCCC(/N=C/C(C(N)=O)/C(N)=N/c1ccc(F)cc1)C1CCN(C(=O)O)CC1
InChIInChI=1S/C20H25FN6O3/c21-14-3-5-15(6-4-14)26-18(23)16(19(24)28)12-25-17(2-1-9-22)13-7-10-27(11-8-13)20(29)30/h3-6,12-13,16-17H,1-2,7-8,10-11H2,(H2,23,26)(H2,24,28)(H,29,30)/b25-12+
InChIKeyDTCHXAWGYOELHX-BRJLIKDPSA-N
MW416.46 g/mol
LogP2.05
Rot. Bonds8

About 4-[1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-cyanopropyl]piperidine-1-carboxylic acid

4-[1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-cyanopropyl]piperidine-1-carboxylic acid (PubChem CID 123571586) has the molecular formula C20H25FN6O3 and a molecular weight of 416.46 g/mol. Its IUPAC name is 4-[1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-cyanopropyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-cyanopropyl]piperidine-1-carboxylic acid
PubChem CID123571586
Molecular FormulaC20H25FN6O3
Molecular Weight416.46 g/mol
Exact Mass416.20
IUPAC Name4-[1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-cyanopropyl]piperidine-1-carboxylic acid
SMILESN#CCCC(/N=C/C(C(N)=O)/C(N)=N/c1ccc(F)cc1)C1CCN(C(=O)O)CC1
InChIInChI=1S/C20H25FN6O3/c21-14-3-5-15(6-4-14)26-18(23)16(19(24)28)12-25-17(2-1-9-22)13-7-10-27(11-8-13)20(29)30/h3-6,12-13,16-17H,1-2,7-8,10-11H2,(H2,23,26)(H2,24,28)(H,29,30)/b25-12+
InChIKeyDTCHXAWGYOELHX-BRJLIKDPSA-N
XLogP2.05
TPSA158.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.05
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'}

Analyze 4-[1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-cyanopropyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

2-Methoxyethyl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-methylpiperidine-1-carboxylate
CID 123164737
3-Amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123212224
(1-aminocyclopropyl)methyl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(C,N-dimethylcarbonimidoyl)piperidine-1-carboxylate
CID 123248638
2-Cyclopropylethyl 3-amino-4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]piperidine-1-carboxylate
CID 123266006
2,2,2-Trifluoroethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 123542285
3-Amino-2-[[1-(cyanomethyl)-4-(methylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123692029
Oxetan-3-yl 4-[3-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]propyl]piperidine-1-carboxylate
CID 123915809
2-Methoxyethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 124023761
Tert-butyl 4-[(3-amino-2-carbamoyl-3-phenyliminopropylidene)amino]-4-(cyanomethyl)piperidine-1-carboxylate
CID 123353601
3-Amino-2-[[2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]iminomethyl]-3-phenyliminopropanamide
CID 123475830

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-cyanopropyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-cyanopropyl]piperidine-1-carboxylic acid (CID 123571586) is 4-[1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-cyanopropyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-cyanopropyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-cyanopropyl]piperidine-1-carboxylic acid is N#CCCC(/N=C/C(C(N)=O)/C(N)=N/c1ccc(F)cc1)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-cyanopropyl]piperidine-1-carboxylic acid?
The InChIKey is DTCHXAWGYOELHX-BRJLIKDPSA-N. The full InChI is InChI=1S/C20H25FN6O3/c21-14-3-5-15(6-4-14)26-18(23)16(19(24)28)12-25-17(2-1-9-22)13-7-10-27(11-8-13)20(29)30/h3-6,12-13,16-17H,1-2,7-8,10-11H2,(H2,23,26)(H2,24,28)(H,29,30)/b25-12+.
What are the key properties of 4-[1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-cyanopropyl]piperidine-1-carboxylic acid?
4-[1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-cyanopropyl]piperidine-1-carboxylic acid has a molecular weight of 416.46 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-cyanopropyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 123571586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).