[1-[8-[bis(2-methoxyethyl)amino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate

C33H51N3O4 — CID 10280942

IUPAC[1-[8-[bis(2-methoxyethyl)amino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCOCCN(CCCCCCCCN1CCC(C)(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCOC
InChIInChI=1S/C33H51N3O4/c1-33(40-32(37)34-31-18-12-11-17-30(31)29-15-9-8-10-16-29)19-23-35(24-20-33)21-13-6-4-5-7-14-22-36(25-27-38-2)26-28-39-3/h8-12,15-18H,4-7,13-14,19-28H2,1-3H3,(H,34,37)
InChIKeyNVHUFSGVWXOGNV-UHFFFAOYSA-N
MW553.79 g/mol
LogP6.69
Rot. Bonds18

About [1-[8-[bis(2-methoxyethyl)amino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[8-[bis(2-methoxyethyl)amino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 10280942) has the molecular formula C33H51N3O4 and a molecular weight of 553.79 g/mol. Its IUPAC name is [1-[8-[bis(2-methoxyethyl)amino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[8-[bis(2-methoxyethyl)amino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID10280942
Molecular FormulaC33H51N3O4
Molecular Weight553.79 g/mol
Exact Mass553.39
IUPAC Name[1-[8-[bis(2-methoxyethyl)amino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCOCCN(CCCCCCCCN1CCC(C)(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCOC
InChIInChI=1S/C33H51N3O4/c1-33(40-32(37)34-31-18-12-11-17-30(31)29-15-9-8-10-16-29)19-23-35(24-20-33)21-13-6-4-5-7-14-22-36(25-27-38-2)26-28-39-3/h8-12,15-18H,4-7,13-14,19-28H2,1-3H3,(H,34,37)
InChIKeyNVHUFSGVWXOGNV-UHFFFAOYSA-N
XLogP6.69
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.79
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 10282400
[1-[8-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 10145598
[4-methyl-1-[8-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 10283086
[1-[4-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 10372332
[4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 10144416
[1-[8-(7,8-dihydroxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 10168742
[1-[4-[4-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 10438750
(4-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate
CID 10380701
[1-[7-[ethyl(methyl)amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624927
(1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane
CID 158840532
2-(diethylamino)ethyl N-(2-phenylphenyl)carbamate
CID 24836570
[1-[2-[[2-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66756018

Frequently Asked Questions

What is the IUPAC name of [1-[8-[bis(2-methoxyethyl)amino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[8-[bis(2-methoxyethyl)amino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 10280942) is [1-[8-[bis(2-methoxyethyl)amino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[8-[bis(2-methoxyethyl)amino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[8-[bis(2-methoxyethyl)amino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate is COCCN(CCCCCCCCN1CCC(C)(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCOC.
What is the InChIKey of [1-[8-[bis(2-methoxyethyl)amino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is NVHUFSGVWXOGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N3O4/c1-33(40-32(37)34-31-18-12-11-17-30(31)29-15-9-8-10-16-29)19-23-35(24-20-33)21-13-6-4-5-7-14-22-36(25-27-38-2)26-28-39-3/h8-12,15-18H,4-7,13-14,19-28H2,1-3H3,(H,34,37).
What are the key properties of [1-[8-[bis(2-methoxyethyl)amino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[8-[bis(2-methoxyethyl)amino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 553.79 g/mol, XLogP of 6.69, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[8-[bis(2-methoxyethyl)amino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 10280942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).