tert-butyl N-[[3-[1-[3-[[(4-chlorophenyl)-(3-methoxyphenyl)methylidene]amino]propanoyl]piperidin-4-yl]phenyl]methyl]carbamate

C34H40ClN3O4 — CID 89426628

IUPACtert-butyl N-[[3-[1-[3-[[(4-chlorophenyl)-(3-methoxyphenyl)methylidene]amino]propanoyl]piperidin-4-yl]phenyl]methyl]carbamate
SMILESCOc1cccc(/C(=N/CCC(=O)N2CCC(c3cccc(CNC(=O)OC(C)(C)C)c3)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C34H40ClN3O4/c1-34(2,3)42-33(40)37-23-24-7-5-8-27(21-24)25-16-19-38(20-17-25)31(39)15-18-36-32(26-11-13-29(35)14-12-26)28-9-6-10-30(22-28)41-4/h5-14,21-22,25H,15-20,23H2,1-4H3,(H,37,40)/b36-32+
InChIKeyBUFRMPSMFHOIKI-WIKZRCHHSA-N
MW590.16 g/mol
LogP7.01
Rot. Bonds9

About tert-butyl N-[[3-[1-[3-[[(4-chlorophenyl)-(3-methoxyphenyl)methylidene]amino]propanoyl]piperidin-4-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[1-[3-[[(4-chlorophenyl)-(3-methoxyphenyl)methylidene]amino]propanoyl]piperidin-4-yl]phenyl]methyl]carbamate (PubChem CID 89426628) has the molecular formula C34H40ClN3O4 and a molecular weight of 590.16 g/mol. Its IUPAC name is tert-butyl N-[[3-[1-[3-[[(4-chlorophenyl)-(3-methoxyphenyl)methylidene]amino]propanoyl]piperidin-4-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[1-[3-[[(4-chlorophenyl)-(3-methoxyphenyl)methylidene]amino]propanoyl]piperidin-4-yl]phenyl]methyl]carbamate
PubChem CID89426628
Molecular FormulaC34H40ClN3O4
Molecular Weight590.16 g/mol
Exact Mass589.27
IUPAC Nametert-butyl N-[[3-[1-[3-[[(4-chlorophenyl)-(3-methoxyphenyl)methylidene]amino]propanoyl]piperidin-4-yl]phenyl]methyl]carbamate
SMILESCOc1cccc(/C(=N/CCC(=O)N2CCC(c3cccc(CNC(=O)OC(C)(C)C)c3)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C34H40ClN3O4/c1-34(2,3)42-33(40)37-23-24-7-5-8-27(21-24)25-16-19-38(20-17-25)31(39)15-18-36-32(26-11-13-29(35)14-12-26)28-9-6-10-30(22-28)41-4/h5-14,21-22,25H,15-20,23H2,1-4H3,(H,37,40)/b36-32+
InChIKeyBUFRMPSMFHOIKI-WIKZRCHHSA-N
XLogP7.01
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.16
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-cyclopentyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]propanoate
CID 90274499
tert-butyl N-[[3-[1-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropoxy]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 67116187
tert-butyl N-[[3-[1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 77492425
benzene-1,3-dicarboxylic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]benzoic acid
CID 158131199
tert-butyl N-[[3-[1-[2-(6-oxo-[1,3]dioxolo[4,5-g]chromen-8-yl)acetyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 90208021
2-methoxy-1-[4-(3-methoxyphenyl)piperidin-1-yl]ethanone
CID 110479220
[2-[[N-methyl-3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]anilino]methyl]phenyl]boronic acid
CID 71005440
tert-butyl N-[[3-[1-[(E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 86725228
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 146187594
N-[(4-chlorophenyl)methyl]-1-(3-methoxybenzoyl)piperidine-4-carboxamide
CID 113004279
tert-butyl 4-[(3-methoxyphenyl)methylcarbamoylamino]piperidine-1-carboxylate
CID 108898443
tert-butyl N-[3-[[1-(3-methoxybenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919237

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[1-[3-[[(4-chlorophenyl)-(3-methoxyphenyl)methylidene]amino]propanoyl]piperidin-4-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[1-[3-[[(4-chlorophenyl)-(3-methoxyphenyl)methylidene]amino]propanoyl]piperidin-4-yl]phenyl]methyl]carbamate (CID 89426628) is tert-butyl N-[[3-[1-[3-[[(4-chlorophenyl)-(3-methoxyphenyl)methylidene]amino]propanoyl]piperidin-4-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[1-[3-[[(4-chlorophenyl)-(3-methoxyphenyl)methylidene]amino]propanoyl]piperidin-4-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[1-[3-[[(4-chlorophenyl)-(3-methoxyphenyl)methylidene]amino]propanoyl]piperidin-4-yl]phenyl]methyl]carbamate is COc1cccc(/C(=N/CCC(=O)N2CCC(c3cccc(CNC(=O)OC(C)(C)C)c3)CC2)c2ccc(Cl)cc2)c1.
What is the InChIKey of tert-butyl N-[[3-[1-[3-[[(4-chlorophenyl)-(3-methoxyphenyl)methylidene]amino]propanoyl]piperidin-4-yl]phenyl]methyl]carbamate?
The InChIKey is BUFRMPSMFHOIKI-WIKZRCHHSA-N. The full InChI is InChI=1S/C34H40ClN3O4/c1-34(2,3)42-33(40)37-23-24-7-5-8-27(21-24)25-16-19-38(20-17-25)31(39)15-18-36-32(26-11-13-29(35)14-12-26)28-9-6-10-30(22-28)41-4/h5-14,21-22,25H,15-20,23H2,1-4H3,(H,37,40)/b36-32+.
What are the key properties of tert-butyl N-[[3-[1-[3-[[(4-chlorophenyl)-(3-methoxyphenyl)methylidene]amino]propanoyl]piperidin-4-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[1-[3-[[(4-chlorophenyl)-(3-methoxyphenyl)methylidene]amino]propanoyl]piperidin-4-yl]phenyl]methyl]carbamate has a molecular weight of 590.16 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[1-[3-[[(4-chlorophenyl)-(3-methoxyphenyl)methylidene]amino]propanoyl]piperidin-4-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 89426628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).