tert-butyl 4-[(3-amino-2-carbamoyl-3-phenyliminopropylidene)amino]-4-(cyanomethyl)piperidine-1-carboxylate

C22H30N6O3 — CID 123353601

IUPACtert-butyl 4-[(3-amino-2-carbamoyl-3-phenyliminopropylidene)amino]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(/N=C/C(C(N)=O)/C(N)=N/c2ccccc2)CC1
InChIInChI=1S/C22H30N6O3/c1-21(2,3)31-20(30)28-13-10-22(9-12-23,11-14-28)26-15-17(19(25)29)18(24)27-16-7-5-4-6-8-16/h4-8,15,17H,9-11,13-14H2,1-3H3,(H2,24,27)(H2,25,29)/b26-15+
InChIKeyCDTGRROBXUIPIS-CVKSISIWSA-N
MW426.52 g/mol
LogP2.53
Rot. Bonds6

About tert-butyl 4-[(3-amino-2-carbamoyl-3-phenyliminopropylidene)amino]-4-(cyanomethyl)piperidine-1-carboxylate

tert-butyl 4-[(3-amino-2-carbamoyl-3-phenyliminopropylidene)amino]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 123353601) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is tert-butyl 4-[(3-amino-2-carbamoyl-3-phenyliminopropylidene)amino]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-amino-2-carbamoyl-3-phenyliminopropylidene)amino]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID123353601
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Nametert-butyl 4-[(3-amino-2-carbamoyl-3-phenyliminopropylidene)amino]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(/N=C/C(C(N)=O)/C(N)=N/c2ccccc2)CC1
InChIInChI=1S/C22H30N6O3/c1-21(2,3)31-20(30)28-13-10-22(9-12-23,11-14-28)26-15-17(19(25)29)18(24)27-16-7-5-4-6-8-16/h4-8,15,17H,9-11,13-14H2,1-3H3,(H2,24,27)(H2,25,29)/b26-15+
InChIKeyCDTGRROBXUIPIS-CVKSISIWSA-N
XLogP2.53
TPSA147.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US9957264, Example 5-19
CID 146011742
US9957264, Example 5-8
CID 146011731
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
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
2-Methoxyethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 124023761
tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(4-fluorophenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288756
tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288555
tert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)piperidine-1-carboxylate
CID 137307667
tert-butyl 4-[[3-[N'-[3-(cyanomethyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate
CID 139304409
4-amino-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide;tert-butyl piperidine-1-carboxylate;ethene;propanenitrile
CID 144712870

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-amino-2-carbamoyl-3-phenyliminopropylidene)amino]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-amino-2-carbamoyl-3-phenyliminopropylidene)amino]-4-(cyanomethyl)piperidine-1-carboxylate (CID 123353601) is tert-butyl 4-[(3-amino-2-carbamoyl-3-phenyliminopropylidene)amino]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-amino-2-carbamoyl-3-phenyliminopropylidene)amino]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-amino-2-carbamoyl-3-phenyliminopropylidene)amino]-4-(cyanomethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(/N=C/C(C(N)=O)/C(N)=N/c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[(3-amino-2-carbamoyl-3-phenyliminopropylidene)amino]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is CDTGRROBXUIPIS-CVKSISIWSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-21(2,3)31-20(30)28-13-10-22(9-12-23,11-14-28)26-15-17(19(25)29)18(24)27-16-7-5-4-6-8-16/h4-8,15,17H,9-11,13-14H2,1-3H3,(H2,24,27)(H2,25,29)/b26-15+.
What are the key properties of tert-butyl 4-[(3-amino-2-carbamoyl-3-phenyliminopropylidene)amino]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[(3-amino-2-carbamoyl-3-phenyliminopropylidene)amino]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-amino-2-carbamoyl-3-phenyliminopropylidene)amino]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 123353601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).