benzyl N-(5-morpholin-4-yl-2-pyrrolidin-1-ylphenyl)carbamate

C22H27N3O3 — CID 110400424

IUPACbenzyl N-(5-morpholin-4-yl-2-pyrrolidin-1-ylphenyl)carbamate
SMILESO=C(Nc1cc(N2CCOCC2)ccc1N1CCCC1)OCc1ccccc1
InChIInChI=1S/C22H27N3O3/c26-22(28-17-18-6-2-1-3-7-18)23-20-16-19(24-12-14-27-15-13-24)8-9-21(20)25-10-4-5-11-25/h1-3,6-9,16H,4-5,10-15,17H2,(H,23,26)
InChIKeyXFCQJQIKHZFSQK-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.87
Rot. Bonds5

About benzyl N-(5-morpholin-4-yl-2-pyrrolidin-1-ylphenyl)carbamate

benzyl N-(5-morpholin-4-yl-2-pyrrolidin-1-ylphenyl)carbamate (PubChem CID 110400424) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is benzyl N-(5-morpholin-4-yl-2-pyrrolidin-1-ylphenyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(5-morpholin-4-yl-2-pyrrolidin-1-ylphenyl)carbamate
PubChem CID110400424
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Namebenzyl N-(5-morpholin-4-yl-2-pyrrolidin-1-ylphenyl)carbamate
SMILESO=C(Nc1cc(N2CCOCC2)ccc1N1CCCC1)OCc1ccccc1
InChIInChI=1S/C22H27N3O3/c26-22(28-17-18-6-2-1-3-7-18)23-20-16-19(24-12-14-27-15-13-24)8-9-21(20)25-10-4-5-11-25/h1-3,6-9,16H,4-5,10-15,17H2,(H,23,26)
InChIKeyXFCQJQIKHZFSQK-UHFFFAOYSA-N
XLogP3.87
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(5-carbamoyl-2-morpholin-4-ylphenyl)carbamate
CID 90204404
2-chloro-N-(2-morpholin-4-yl-5-pyrrolidin-1-ylphenyl)benzamide
CID 110400474
2-(4-chlorophenyl)-N-(5-morpholin-4-yl-2-pyrrolidin-1-ylphenyl)acetamide
CID 110400406
2-fluoro-N-(5-morpholin-4-yl-2-pyrrolidin-1-ylphenyl)benzamide
CID 110400396
3-methyl-N-(2-morpholin-4-yl-5-pyrrolidin-1-ylphenyl)benzamide
CID 110400455
4-fluoro-N-(2-morpholin-4-yl-5-pyrrolidin-1-ylphenyl)benzamide
CID 110400459
N-(2-morpholin-4-yl-5-pyrrolidin-1-ylphenyl)pyridine-4-carboxamide
CID 110400478
benzyl N-[3-[2-amino-1-(5-morpholin-4-yl-3H-inden-1-yl)ethyl]-2-methylphenyl]carbamate
CID 148895168
3-fluoro-N-(5-morpholin-4-yl-2-pyrrolidin-1-ylphenyl)benzamide
CID 110400397
4-methoxy-N-(5-morpholin-4-yl-2-pyrrolidin-1-ylphenyl)benzamide
CID 110400402
2-(4-methylphenoxy)-N-(5-morpholin-4-yl-2-pyrrolidin-1-ylphenyl)acetamide
CID 110400419
benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate
CID 67225663

Frequently Asked Questions

What is the IUPAC name of benzyl N-(5-morpholin-4-yl-2-pyrrolidin-1-ylphenyl)carbamate?
The IUPAC name of benzyl N-(5-morpholin-4-yl-2-pyrrolidin-1-ylphenyl)carbamate (CID 110400424) is benzyl N-(5-morpholin-4-yl-2-pyrrolidin-1-ylphenyl)carbamate.
What is the SMILES notation for benzyl N-(5-morpholin-4-yl-2-pyrrolidin-1-ylphenyl)carbamate?
The canonical SMILES for benzyl N-(5-morpholin-4-yl-2-pyrrolidin-1-ylphenyl)carbamate is O=C(Nc1cc(N2CCOCC2)ccc1N1CCCC1)OCc1ccccc1.
What is the InChIKey of benzyl N-(5-morpholin-4-yl-2-pyrrolidin-1-ylphenyl)carbamate?
The InChIKey is XFCQJQIKHZFSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c26-22(28-17-18-6-2-1-3-7-18)23-20-16-19(24-12-14-27-15-13-24)8-9-21(20)25-10-4-5-11-25/h1-3,6-9,16H,4-5,10-15,17H2,(H,23,26).
What are the key properties of benzyl N-(5-morpholin-4-yl-2-pyrrolidin-1-ylphenyl)carbamate?
benzyl N-(5-morpholin-4-yl-2-pyrrolidin-1-ylphenyl)carbamate has a molecular weight of 381.48 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(5-morpholin-4-yl-2-pyrrolidin-1-ylphenyl)carbamate is sourced from PubChem (CID 110400424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).