tert-butyl N-[3-[[3-chloro-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxybenzoyl]amino]propyl]carbamate

C28H38ClN3O5 — CID 67390289

IUPACtert-butyl N-[3-[[3-chloro-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxybenzoyl]amino]propyl]carbamate
SMILESCOc1ccc(CN2CCC(Oc3ccc(C(=O)NCCCNC(=O)OC(C)(C)C)cc3Cl)CC2)cc1
InChIInChI=1S/C28H38ClN3O5/c1-28(2,3)37-27(34)31-15-5-14-30-26(33)21-8-11-25(24(29)18-21)36-23-12-16-32(17-13-23)19-20-6-9-22(35-4)10-7-20/h6-11,18,23H,5,12-17,19H2,1-4H3,(H,30,33)(H,31,34)
InChIKeyPATMLCOXFQWUIP-UHFFFAOYSA-N
MW532.08 g/mol
LogP5.04
Rot. Bonds10

About tert-butyl N-[3-[[3-chloro-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxybenzoyl]amino]propyl]carbamate

tert-butyl N-[3-[[3-chloro-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxybenzoyl]amino]propyl]carbamate (PubChem CID 67390289) has the molecular formula C28H38ClN3O5 and a molecular weight of 532.08 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-chloro-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxybenzoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-chloro-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxybenzoyl]amino]propyl]carbamate
PubChem CID67390289
Molecular FormulaC28H38ClN3O5
Molecular Weight532.08 g/mol
Exact Mass531.25
IUPAC Nametert-butyl N-[3-[[3-chloro-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxybenzoyl]amino]propyl]carbamate
SMILESCOc1ccc(CN2CCC(Oc3ccc(C(=O)NCCCNC(=O)OC(C)(C)C)cc3Cl)CC2)cc1
InChIInChI=1S/C28H38ClN3O5/c1-28(2,3)37-27(34)31-15-5-14-30-26(33)21-8-11-25(24(29)18-21)36-23-12-16-32(17-13-23)19-20-6-9-22(35-4)10-7-20/h6-11,18,23H,5,12-17,19H2,1-4H3,(H,30,33)(H,31,34)
InChIKeyPATMLCOXFQWUIP-UHFFFAOYSA-N
XLogP5.04
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.08
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[[3-chloro-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxybenzoyl]amino]propyl]carbamate with MolForge

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Related Compounds

3-chloro-4-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 42190947
3-chloro-N-(2-methoxyethyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxybenzamide
CID 42241824
4-[1-(2-amino-2-oxoethyl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide
CID 72914427
3-chloro-N-(2-methoxyethyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]oxybenzamide
CID 42592233
3-chloro-4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 25284964
3-chloro-4-[1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 45242115
tert-butyl N-[2-[(4-methoxybenzoyl)amino]ethyl]carbamate
CID 71505026
3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxybenzamide
CID 25372511
3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]oxybenzamide
CID 42199170
3-chloro-N-(2-methoxyethyl)-4-[1-(oxan-4-yl)piperidin-4-yl]oxybenzamide
CID 42512436
3-chloro-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 42213601
3-chloro-4-(1-cycloheptylpiperidin-4-yl)oxy-N-(2-methoxyethyl)benzamide
CID 26407252

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-chloro-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxybenzoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-chloro-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxybenzoyl]amino]propyl]carbamate (CID 67390289) is tert-butyl N-[3-[[3-chloro-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxybenzoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-chloro-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxybenzoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-chloro-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxybenzoyl]amino]propyl]carbamate is COc1ccc(CN2CCC(Oc3ccc(C(=O)NCCCNC(=O)OC(C)(C)C)cc3Cl)CC2)cc1.
What is the InChIKey of tert-butyl N-[3-[[3-chloro-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxybenzoyl]amino]propyl]carbamate?
The InChIKey is PATMLCOXFQWUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN3O5/c1-28(2,3)37-27(34)31-15-5-14-30-26(33)21-8-11-25(24(29)18-21)36-23-12-16-32(17-13-23)19-20-6-9-22(35-4)10-7-20/h6-11,18,23H,5,12-17,19H2,1-4H3,(H,30,33)(H,31,34).
What are the key properties of tert-butyl N-[3-[[3-chloro-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxybenzoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[3-chloro-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxybenzoyl]amino]propyl]carbamate has a molecular weight of 532.08 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-chloro-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxybenzoyl]amino]propyl]carbamate is sourced from PubChem (CID 67390289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).