tert-butyl N-[N-formyl-C-[4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridin-1-yl]carbonimidoyl]carbamate

C19H26N4O3 — CID 166477105

IUPACtert-butyl N-[N-formyl-C-[4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridin-1-yl]carbonimidoyl]carbamate
SMILESCNc1ccc(C2=CCN(/C(=N\C=O)NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H26N4O3/c1-19(2,3)26-18(25)22-17(21-13-24)23-11-9-15(10-12-23)14-5-7-16(20-4)8-6-14/h5-9,13,20H,10-12H2,1-4H3,(H,21,22,24,25)
InChIKeyXYMJMWDCZKLVGH-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl N-[N-formyl-C-[4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridin-1-yl]carbonimidoyl]carbamate

tert-butyl N-[N-formyl-C-[4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridin-1-yl]carbonimidoyl]carbamate (PubChem CID 166477105) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is tert-butyl N-[N-formyl-C-[4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridin-1-yl]carbonimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-formyl-C-[4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridin-1-yl]carbonimidoyl]carbamate
PubChem CID166477105
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Nametert-butyl N-[N-formyl-C-[4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridin-1-yl]carbonimidoyl]carbamate
SMILESCNc1ccc(C2=CCN(/C(=N\C=O)NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H26N4O3/c1-19(2,3)26-18(25)22-17(21-13-24)23-11-9-15(10-12-23)14-5-7-16(20-4)8-6-14/h5-9,13,20H,10-12H2,1-4H3,(H,21,22,24,25)
InChIKeyXYMJMWDCZKLVGH-UHFFFAOYSA-N
XLogP2.85
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[4-(4-amino-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174023690
tert-butyl (NZ)-N-[[4-[4-[[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]carbamoyl]bicyclo[2.2.2]octane-1-carbonyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 166477143
tert-butyl (NZ)-N-[[4-[5-[[4-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 165118898
tert-butyl N-[[4-[4-[[4-[[4-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]carbamoyl]benzoyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 175843324
tert-butyl N-[[4-(4-carbamoyl-3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174023717
tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174171882
tert-butyl (NZ)-N-[[4-[4-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 165119071
tert-butyl (NZ)-N-[[4-[4-[5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluorophenyl]-1,3,4-oxadiazol-2-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 170665431
tert-butyl N-[[4-[4-[4-benzyl-5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174171814
tert-butyl (NZ)-N-[[4-[4-[4-benzyl-5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 170665251
tert-butyl N-[[4-[5-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 167190088
tert-butyl N-[[4-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-fluoro-6-methylbenzoyl]amino]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174023786

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-formyl-C-[4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridin-1-yl]carbonimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-formyl-C-[4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridin-1-yl]carbonimidoyl]carbamate (CID 166477105) is tert-butyl N-[N-formyl-C-[4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridin-1-yl]carbonimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-formyl-C-[4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridin-1-yl]carbonimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-formyl-C-[4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridin-1-yl]carbonimidoyl]carbamate is CNc1ccc(C2=CCN(/C(=N\C=O)NC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[N-formyl-C-[4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridin-1-yl]carbonimidoyl]carbamate?
The InChIKey is XYMJMWDCZKLVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-19(2,3)26-18(25)22-17(21-13-24)23-11-9-15(10-12-23)14-5-7-16(20-4)8-6-14/h5-9,13,20H,10-12H2,1-4H3,(H,21,22,24,25).
What are the key properties of tert-butyl N-[N-formyl-C-[4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridin-1-yl]carbonimidoyl]carbamate?
tert-butyl N-[N-formyl-C-[4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridin-1-yl]carbonimidoyl]carbamate has a molecular weight of 358.44 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-formyl-C-[4-[4-(methylamino)phenyl]-3,6-dihydro-2H-pyridin-1-yl]carbonimidoyl]carbamate is sourced from PubChem (CID 166477105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).