[1-[4-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate

C44H55N3O3 — CID 10372332

IUPAC[1-[4-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCC1(OC(=O)Nc2ccccc2-c2ccccc2)CCN(CCCCOCCCCN2CCC[C@H]2C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C44H55N3O3/c1-44(50-43(48)45-40-25-12-11-24-39(40)36-18-5-2-6-19-36)27-32-46(33-28-44)29-13-15-34-49-35-16-14-30-47-31-17-26-41(47)42(37-20-7-3-8-21-37)38-22-9-4-10-23-38/h2-12,18-25,41-42H,13-17,26-35H2,1H3,(H,45,48)/t41-/m0/s1
InChIKeyVTYNCZNMQRCMCW-RWYGWLOXSA-N
MW673.94 g/mol
LogP9.63
Rot. Bonds16

About [1-[4-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[4-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 10372332) has the molecular formula C44H55N3O3 and a molecular weight of 673.94 g/mol. Its IUPAC name is [1-[4-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[4-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID10372332
Molecular FormulaC44H55N3O3
Molecular Weight673.94 g/mol
Exact Mass673.42
IUPAC Name[1-[4-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCC1(OC(=O)Nc2ccccc2-c2ccccc2)CCN(CCCCOCCCCN2CCC[C@H]2C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C44H55N3O3/c1-44(50-43(48)45-40-25-12-11-24-39(40)36-18-5-2-6-19-36)27-32-46(33-28-44)29-13-15-34-49-35-16-14-30-47-31-17-26-41(47)42(37-20-7-3-8-21-37)38-22-9-4-10-23-38/h2-12,18-25,41-42H,13-17,26-35H2,1H3,(H,45,48)/t41-/m0/s1
InChIKeyVTYNCZNMQRCMCW-RWYGWLOXSA-N
XLogP9.63
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.94
LogP ≤ 59.63
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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Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[4-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 10372332) is [1-[4-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[4-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[4-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate is CC1(OC(=O)Nc2ccccc2-c2ccccc2)CCN(CCCCOCCCCN2CCC[C@H]2C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of [1-[4-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is VTYNCZNMQRCMCW-RWYGWLOXSA-N. The full InChI is InChI=1S/C44H55N3O3/c1-44(50-43(48)45-40-25-12-11-24-39(40)36-18-5-2-6-19-36)27-32-46(33-28-44)29-13-15-34-49-35-16-14-30-47-31-17-26-41(47)42(37-20-7-3-8-21-37)38-22-9-4-10-23-38/h2-12,18-25,41-42H,13-17,26-35H2,1H3,(H,45,48)/t41-/m0/s1.
What are the key properties of [1-[4-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[4-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 673.94 g/mol, XLogP of 9.63, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-[(2S)-2-benzhydrylpyrrolidin-1-yl]butoxy]butyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 10372332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).