tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-(4-propan-2-ylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate

C27H39N5O3 — CID 145068255

IUPACtert-butyl 4-ethyl-4-[[2-oxo-3-[N'-(4-propan-2-ylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C(C)C)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H39N5O3/c1-7-27(13-16-32(17-14-27)25(34)35-26(4,5)6)31-21-12-15-29-24(33)22(21)23(28)30-20-10-8-19(9-11-20)18(2)3/h8-12,15,18H,7,13-14,16-17H2,1-6H3,(H2,28,30)(H2,29,31,33)
InChIKeyWZZYTBUEHYJTKY-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.13
Rot. Bonds6

About tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-(4-propan-2-ylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-(4-propan-2-ylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 145068255) has the molecular formula C27H39N5O3 and a molecular weight of 481.64 g/mol. Its IUPAC name is tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-(4-propan-2-ylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-ethyl-4-[[2-oxo-3-[N'-(4-propan-2-ylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
PubChem CID145068255
Molecular FormulaC27H39N5O3
Molecular Weight481.64 g/mol
Exact Mass481.31
IUPAC Nametert-butyl 4-ethyl-4-[[2-oxo-3-[N'-(4-propan-2-ylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C(C)C)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H39N5O3/c1-7-27(13-16-32(17-14-27)25(34)35-26(4,5)6)31-21-12-15-29-24(33)22(21)23(28)30-20-10-8-19(9-11-20)18(2)3/h8-12,15,18H,7,13-14,16-17H2,1-6H3,(H2,28,30)(H2,29,31,33)
InChIKeyWZZYTBUEHYJTKY-UHFFFAOYSA-N
XLogP5.13
TPSA112.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.13
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'}

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Related Compounds

tert-butyl N-[[3-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-5-fluorophenyl]methyl]carbamate
CID 137281897
tert-butyl N-[[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-fluorophenyl]methyl]carbamate
CID 137281991
4-(methylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide
CID 137282042
4-(cyclopentylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide
CID 137282104
4-(cycloheptylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide
CID 137282218
tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288538
methyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288559
tert-butyl 4-[[3-[N'-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-(cyanomethyl)piperidine-1-carboxylate
CID 137288601
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-[[2-oxo-3-[N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288791
tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 139304393
tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 139304398

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-(4-propan-2-ylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-(4-propan-2-ylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (CID 145068255) is tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-(4-propan-2-ylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-(4-propan-2-ylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-(4-propan-2-ylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is CCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C(C)C)cc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-(4-propan-2-ylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is WZZYTBUEHYJTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O3/c1-7-27(13-16-32(17-14-27)25(34)35-26(4,5)6)31-21-12-15-29-24(33)22(21)23(28)30-20-10-8-19(9-11-20)18(2)3/h8-12,15,18H,7,13-14,16-17H2,1-6H3,(H2,28,30)(H2,29,31,33).
What are the key properties of tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-(4-propan-2-ylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-(4-propan-2-ylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 481.64 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-(4-propan-2-ylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 145068255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).