2-[4-(cyclobutylmethoxy)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]propanamide

C27H35N3O3 — CID 21105576

IUPAC2-[4-(cyclobutylmethoxy)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]propanamide
SMILESCC(=O)CNC1CCN(c2ccc(NC(=O)C(C)c3ccc(OCC4CCC4)cc3)cc2)C1
InChIInChI=1S/C27H35N3O3/c1-19(31)16-28-24-14-15-30(17-24)25-10-8-23(9-11-25)29-27(32)20(2)22-6-12-26(13-7-22)33-18-21-4-3-5-21/h6-13,20-21,24,28H,3-5,14-18H2,1-2H3,(H,29,32)
InChIKeyNLCYTAJZFQJZOQ-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.36
Rot. Bonds10

About 2-[4-(cyclobutylmethoxy)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]propanamide

2-[4-(cyclobutylmethoxy)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]propanamide (PubChem CID 21105576) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-[4-(cyclobutylmethoxy)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]propanamide.

Molecular Properties

Compound Name2-[4-(cyclobutylmethoxy)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]propanamide
PubChem CID21105576
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name2-[4-(cyclobutylmethoxy)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]propanamide
SMILESCC(=O)CNC1CCN(c2ccc(NC(=O)C(C)c3ccc(OCC4CCC4)cc3)cc2)C1
InChIInChI=1S/C27H35N3O3/c1-19(31)16-28-24-14-15-30(17-24)25-10-8-23(9-11-25)29-27(32)20(2)22-6-12-26(13-7-22)33-18-21-4-3-5-21/h6-13,20-21,24,28H,3-5,14-18H2,1-2H3,(H,29,32)
InChIKeyNLCYTAJZFQJZOQ-UHFFFAOYSA-N
XLogP4.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.36
H-Bond Donors ≤ 52
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

4-(4-fluorophenoxy)-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 21105593
2-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one
CID 147675125
2-[4-[1-(4-ethoxyphenyl)piperidin-4-yl]phenyl]-N-phenylpropanamide
CID 71566718
4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867737
1-(4-cyclopentyloxyphenyl)-3-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]phenyl]urea
CID 67147888
2-[4-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide
CID 123697575
N-[4-[3-(cyclohexylamino)pyrrolidin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide
CID 21105605
(4R)-4-[4-[1-[4-(cyclopropylmethoxy)phenyl]-4-ethoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 146707123
N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 154432926
N-[(1S)-1-[4-[(3R)-1-[2-(cyclobutylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668903
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 3161431
4-(2-methylpropoxy)-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]phenyl]benzamide
CID 58866597

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclobutylmethoxy)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]propanamide?
The IUPAC name of 2-[4-(cyclobutylmethoxy)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]propanamide (CID 21105576) is 2-[4-(cyclobutylmethoxy)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]propanamide.
What is the SMILES notation for 2-[4-(cyclobutylmethoxy)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]propanamide?
The canonical SMILES for 2-[4-(cyclobutylmethoxy)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]propanamide is CC(=O)CNC1CCN(c2ccc(NC(=O)C(C)c3ccc(OCC4CCC4)cc3)cc2)C1.
What is the InChIKey of 2-[4-(cyclobutylmethoxy)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]propanamide?
The InChIKey is NLCYTAJZFQJZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-19(31)16-28-24-14-15-30(17-24)25-10-8-23(9-11-25)29-27(32)20(2)22-6-12-26(13-7-22)33-18-21-4-3-5-21/h6-13,20-21,24,28H,3-5,14-18H2,1-2H3,(H,29,32).
What are the key properties of 2-[4-(cyclobutylmethoxy)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]propanamide?
2-[4-(cyclobutylmethoxy)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]propanamide has a molecular weight of 449.60 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclobutylmethoxy)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]propanamide is sourced from PubChem (CID 21105576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).