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

C22H30N6O3 — CID 137307667

IUPACtert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]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/h4-8,15,26H,9-11,13-14H2,1-3H3,(H2,24,27)(H2,25,29)/b17-15+
InChIKeyFLRBQOOJTYSAIN-BMRADRMJSA-N
MW426.52 g/mol
LogP2.32
Rot. Bonds6

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

tert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 137307667) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is tert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID137307667
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Nametert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]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/h4-8,15,26H,9-11,13-14H2,1-3H3,(H2,24,27)(H2,25,29)/b17-15+
InChIKeyFLRBQOOJTYSAIN-BMRADRMJSA-N
XLogP2.32
TPSA146.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.32
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[3-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-4-cyanocyclohexyl]methyl]carbamate
CID 137176651
tert-butyl N-[(1S,4R)-4-[[(E)-3-amino-2-carbamoyl-3-[4-(trifluoromethyl)phenyl]iminoprop-1-enyl]amino]-3-cyanocyclohexyl]carbamate
CID 137176769
2-methylpropyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208696
(2,2-difluoro-3-hydroxypropyl) (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-cyanopiperidine-1-carboxylate
CID 137208711
(1-methylcyclopropyl)methyl (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-cyanopiperidine-1-carboxylate
CID 137208721
[3-(dimethylamino)-2,2-dimethylpropyl] (3R,4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(aminomethyl)piperidine-1-carboxylate
CID 137208726
(E)-3-[[(3R,4S)-3-cyanopiperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137208750
2,2-difluoroethyl (4R)-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-(methylamino)piperidine-1-carboxylate
CID 137208753
tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288538
4-[[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137288548
methyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288559
4-[[(4R)-4-(cyanomethyl)-3-fluorooxan-4-yl]amino]-2-oxo-N'-phenyl-1H-pyridine-3-carboximidamide
CID 137288692

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)piperidine-1-carboxylate (CID 137307667) is tert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]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-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is FLRBQOOJTYSAIN-BMRADRMJSA-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/h4-8,15,26H,9-11,13-14H2,1-3H3,(H2,24,27)(H2,25,29)/b17-15+.
What are the key properties of tert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(E)-3-amino-2-carbamoyl-3-phenyliminoprop-1-enyl]amino]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 137307667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).