[4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C35H53N3O3 — CID 10144416

IUPAC[4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCC(C)CC1CCCN1CCCCOCCCCN1CCC(C)(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C35H53N3O3/c1-29(2)28-31-16-13-23-38(31)22-10-12-27-40-26-11-9-21-37-24-19-35(3,20-25-37)41-34(39)36-33-18-8-7-17-32(33)30-14-5-4-6-15-30/h4-8,14-15,17-18,29,31H,9-13,16,19-28H2,1-3H3,(H,36,39)
InChIKeyRRTNNKMWIQVOGP-UHFFFAOYSA-N
MW563.83 g/mol
LogP7.84
Rot. Bonds15

About [4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 10144416) has the molecular formula C35H53N3O3 and a molecular weight of 563.83 g/mol. Its IUPAC name is [4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID10144416
Molecular FormulaC35H53N3O3
Molecular Weight563.83 g/mol
Exact Mass563.41
IUPAC Name[4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCC(C)CC1CCCN1CCCCOCCCCN1CCC(C)(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C35H53N3O3/c1-29(2)28-31-16-13-23-38(31)22-10-12-27-40-26-11-9-21-37-24-19-35(3,20-25-37)41-34(39)36-33-18-8-7-17-32(33)30-14-5-4-6-15-30/h4-8,14-15,17-18,29,31H,9-13,16,19-28H2,1-3H3,(H,36,39)
InChIKeyRRTNNKMWIQVOGP-UHFFFAOYSA-N
XLogP7.84
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.83
LogP ≤ 57.84
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

[1-[4-[4-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 10438750
[1-[4-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 10372332
[1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 10282400
[1-[8-[bis(2-methoxyethyl)amino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 10280942
[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-[8-[[(3S)-1-benzylpyrrolidin-3-yl]-methylamino]octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 10145598
[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
(4-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate
CID 10380701
[1-(9-hydroxynonyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624951
(1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane
CID 158840532
[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 59838143
[1-(3-aminopropyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 53325336

Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 10144416) is [4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CC(C)CC1CCCN1CCCCOCCCCN1CCC(C)(OC(=O)Nc2ccccc2-c2ccccc2)CC1.
What is the InChIKey of [4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is RRTNNKMWIQVOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N3O3/c1-29(2)28-31-16-13-23-38(31)22-10-12-27-40-26-11-9-21-37-24-19-35(3,20-25-37)41-34(39)36-33-18-8-7-17-32(33)30-14-5-4-6-15-30/h4-8,14-15,17-18,29,31H,9-13,16,19-28H2,1-3H3,(H,36,39).
What are the key properties of [4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 563.83 g/mol, XLogP of 7.84, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-[4-[4-[2-(2-methylpropyl)pyrrolidin-1-yl]butoxy]butyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 10144416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).