2-cyclopropylethyl 3-amino-4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]piperidine-1-carboxylate

C21H29FN6O3 — CID 123266006

IUPAC2-cyclopropylethyl 3-amino-4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]piperidine-1-carboxylate
SMILESNC(=O)C(/C=N/C1CCN(C(=O)OCCC2CC2)CC1N)/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C21H29FN6O3/c22-14-3-5-15(6-4-14)27-19(24)16(20(25)29)11-26-18-7-9-28(12-17(18)23)21(30)31-10-8-13-1-2-13/h3-6,11,13,16-18H,1-2,7-10,12,23H2,(H2,24,27)(H2,25,29)/b26-11+
InChIKeyBHSIXCUGIPDHFO-KBKYJPHKSA-N
MW432.50 g/mol
LogP1.33
Rot. Bonds8

About 2-cyclopropylethyl 3-amino-4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]piperidine-1-carboxylate

2-cyclopropylethyl 3-amino-4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]piperidine-1-carboxylate (PubChem CID 123266006) has the molecular formula C21H29FN6O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-cyclopropylethyl 3-amino-4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-cyclopropylethyl 3-amino-4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]piperidine-1-carboxylate
PubChem CID123266006
Molecular FormulaC21H29FN6O3
Molecular Weight432.50 g/mol
Exact Mass432.23
IUPAC Name2-cyclopropylethyl 3-amino-4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]piperidine-1-carboxylate
SMILESNC(=O)C(/C=N/C1CCN(C(=O)OCCC2CC2)CC1N)/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C21H29FN6O3/c22-14-3-5-15(6-4-14)27-19(24)16(20(25)29)11-26-18-7-9-28(12-17(18)23)21(30)31-10-8-13-1-2-13/h3-6,11,13,16-18H,1-2,7-10,12,23H2,(H2,24,27)(H2,25,29)/b26-11+
InChIKeyBHSIXCUGIPDHFO-KBKYJPHKSA-N
XLogP1.33
TPSA149.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-cyclopropylethyl 3-amino-4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]piperidine-1-carboxylate 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
(1-aminocyclopropyl)methyl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(C,N-dimethylcarbonimidoyl)piperidine-1-carboxylate
CID 123248638
Oxan-4-yl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 123462069
2,2,2-Trifluoroethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 123542285
4-[1-[[3-Amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-cyanopropyl]piperidine-1-carboxylic acid
CID 123571586
oxolan-3-yl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(2H-azirin-3-yl)piperidine-1-carboxylate
CID 123731164
2-Morpholin-4-ylethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 123908536
Oxetan-3-yl 4-[3-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]propyl]piperidine-1-carboxylate
CID 123915809
Cyclohexyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 123927692
Cyclopentyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 123934589
2-Methoxyethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 124023761
2-methylpropyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208696

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylethyl 3-amino-4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]piperidine-1-carboxylate?
The IUPAC name of 2-cyclopropylethyl 3-amino-4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]piperidine-1-carboxylate (CID 123266006) is 2-cyclopropylethyl 3-amino-4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]piperidine-1-carboxylate.
What is the SMILES notation for 2-cyclopropylethyl 3-amino-4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]piperidine-1-carboxylate?
The canonical SMILES for 2-cyclopropylethyl 3-amino-4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]piperidine-1-carboxylate is NC(=O)C(/C=N/C1CCN(C(=O)OCCC2CC2)CC1N)/C(N)=N/c1ccc(F)cc1.
What is the InChIKey of 2-cyclopropylethyl 3-amino-4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]piperidine-1-carboxylate?
The InChIKey is BHSIXCUGIPDHFO-KBKYJPHKSA-N. The full InChI is InChI=1S/C21H29FN6O3/c22-14-3-5-15(6-4-14)27-19(24)16(20(25)29)11-26-18-7-9-28(12-17(18)23)21(30)31-10-8-13-1-2-13/h3-6,11,13,16-18H,1-2,7-10,12,23H2,(H2,24,27)(H2,25,29)/b26-11+.
What are the key properties of 2-cyclopropylethyl 3-amino-4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]piperidine-1-carboxylate?
2-cyclopropylethyl 3-amino-4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]piperidine-1-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 1.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylethyl 3-amino-4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]piperidine-1-carboxylate is sourced from PubChem (CID 123266006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).