benzyl 5-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]pentanoate

C31H36N2O4 — CID 66597128

IUPACbenzyl 5-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]pentanoate
SMILESCN1CCC(OC(=O)Nc2cc(CCCCC(=O)OCc3ccccc3)ccc2-c2ccccc2)CC1
InChIInChI=1S/C31H36N2O4/c1-33-20-18-27(19-21-33)37-31(35)32-29-22-24(16-17-28(29)26-13-6-3-7-14-26)10-8-9-15-30(34)36-23-25-11-4-2-5-12-25/h2-7,11-14,16-17,22,27H,8-10,15,18-21,23H2,1H3,(H,32,35)
InChIKeyAQRMGUVXGXADOV-UHFFFAOYSA-N
MW500.64 g/mol
LogP6.45
Rot. Bonds10

About benzyl 5-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]pentanoate

benzyl 5-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]pentanoate (PubChem CID 66597128) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is benzyl 5-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]pentanoate.

Molecular Properties

Compound Namebenzyl 5-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]pentanoate
PubChem CID66597128
Molecular FormulaC31H36N2O4
Molecular Weight500.64 g/mol
Exact Mass500.27
IUPAC Namebenzyl 5-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]pentanoate
SMILESCN1CCC(OC(=O)Nc2cc(CCCCC(=O)OCc3ccccc3)ccc2-c2ccccc2)CC1
InChIInChI=1S/C31H36N2O4/c1-33-20-18-27(19-21-33)37-31(35)32-29-22-24(16-17-28(29)26-13-6-3-7-14-26)10-8-9-15-30(34)36-23-25-11-4-2-5-12-25/h2-7,11-14,16-17,22,27H,8-10,15,18-21,23H2,1H3,(H,32,35)
InChIKeyAQRMGUVXGXADOV-UHFFFAOYSA-N
XLogP6.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-[[4-[methyl(3-phenylpropyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoate
CID 90240889
(1-methylpiperidin-4-yl) N-[5-[3-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 66760921
(1-methylpiperidin-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 66761153
(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate
CID 53318454
(1-methylpiperidin-4-yl) N-[5-[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]thiophen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 142763150
4-[3-[[4-[hexyl(methyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoic acid
CID 90240286
tert-butyl 3-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]prop-2-enoate
CID 77227698
benzyl N-methyl-N-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamate
CID 58058123
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[5-(4-formylanilino)-5-oxopentyl]-2-phenylphenyl]carbamate
CID 141283640
methyl 3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoate
CID 57459436
benzyl (1-methylpiperidin-4-yl) carbonate
CID 58676243
[1-(3-aminopropyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 53325336

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]pentanoate?
The IUPAC name of benzyl 5-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]pentanoate (CID 66597128) is benzyl 5-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]pentanoate.
What is the SMILES notation for benzyl 5-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]pentanoate?
The canonical SMILES for benzyl 5-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]pentanoate is CN1CCC(OC(=O)Nc2cc(CCCCC(=O)OCc3ccccc3)ccc2-c2ccccc2)CC1.
What is the InChIKey of benzyl 5-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]pentanoate?
The InChIKey is AQRMGUVXGXADOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4/c1-33-20-18-27(19-21-33)37-31(35)32-29-22-24(16-17-28(29)26-13-6-3-7-14-26)10-8-9-15-30(34)36-23-25-11-4-2-5-12-25/h2-7,11-14,16-17,22,27H,8-10,15,18-21,23H2,1H3,(H,32,35).
What are the key properties of benzyl 5-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]pentanoate?
benzyl 5-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]pentanoate has a molecular weight of 500.64 g/mol, XLogP of 6.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]pentanoate is sourced from PubChem (CID 66597128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).