tert-butyl N-[N'-[[4-(4-tert-butylphenyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C27H38N4O4 — CID 71513150

IUPACtert-butyl N-[N'-[[4-(4-tert-butylphenyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCc1cc(-c2ccc(C(C)(C)C)cc2)ccn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H38N4O4/c1-25(2,3)20-12-10-18(11-13-20)19-14-15-28-21(16-19)17-29-22(30-23(32)34-26(4,5)6)31-24(33)35-27(7,8)9/h10-16H,17H2,1-9H3,(H2,29,30,31,32,33)
InChIKeyWJKLVTILKUZXIJ-UHFFFAOYSA-N
MW482.63 g/mol
LogP5.95
Rot. Bonds3

About tert-butyl N-[N'-[[4-(4-tert-butylphenyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[[4-(4-tert-butylphenyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 71513150) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is tert-butyl N-[N'-[[4-(4-tert-butylphenyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[[4-(4-tert-butylphenyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID71513150
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC Nametert-butyl N-[N'-[[4-(4-tert-butylphenyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCc1cc(-c2ccc(C(C)(C)C)cc2)ccn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H38N4O4/c1-25(2,3)20-12-10-18(11-13-20)19-14-15-28-21(16-19)17-29-22(30-23(32)34-26(4,5)6)31-24(33)35-27(7,8)9/h10-16H,17H2,1-9H3,(H2,29,30,31,32,33)
InChIKeyWJKLVTILKUZXIJ-UHFFFAOYSA-N
XLogP5.95
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 55.95
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

4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]benzoic acid
CID 18617692
tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 20647377
methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate
CID 154172525
tert-butyl N-[4-(2-amino-4-pyridinyl)phenyl]carbamate
CID 140874182
[3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]phosphinous acid
CID 142031169
methyl N-[4-(2-ethyl-4-pyridinyl)phenyl]carbamate
CID 71064947
tert-butyl N-[N'-[(2,6-difluoro-3-hydroxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 121464118
tert-butyl N-[N'-[[4-(4-tert-butylphenyl)quinazolin-8-yl]methyl]carbamimidoyl]carbamate
CID 123555753
tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate
CID 176896349
tert-butyl N-[(1S,2S)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbutyl]carbamate chloride
CID 22829472
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate
CID 58164084
tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate
CID 11121334

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[[4-(4-tert-butylphenyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[[4-(4-tert-butylphenyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 71513150) is tert-butyl N-[N'-[[4-(4-tert-butylphenyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[[4-(4-tert-butylphenyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[[4-(4-tert-butylphenyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCc1cc(-c2ccc(C(C)(C)C)cc2)ccn1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-[[4-(4-tert-butylphenyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is WJKLVTILKUZXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4/c1-25(2,3)20-12-10-18(11-13-20)19-14-15-28-21(16-19)17-29-22(30-23(32)34-26(4,5)6)31-24(33)35-27(7,8)9/h10-16H,17H2,1-9H3,(H2,29,30,31,32,33).
What are the key properties of tert-butyl N-[N'-[[4-(4-tert-butylphenyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[[4-(4-tert-butylphenyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 482.63 g/mol, XLogP of 5.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[[4-(4-tert-butylphenyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 71513150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).