N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

C27H33N5O2 — CID 2390859

IUPACN-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
SMILESCc1ccc(C(C)C)c(OCC(=O)NN=Cc2c(C)nn(-c3ccccc3)c2N2CCCC2)c1
InChIInChI=1S/C27H33N5O2/c1-19(2)23-13-12-20(3)16-25(23)34-18-26(33)29-28-17-24-21(4)30-32(22-10-6-5-7-11-22)27(24)31-14-8-9-15-31/h5-7,10-13,16-17,19H,8-9,14-15,18H2,1-4H3,(H,29,33)
InChIKeyUUOSQNINNLBMMK-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.74
Rot. Bonds8

About N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (PubChem CID 2390859) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
PubChem CID2390859
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC NameN-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
SMILESCc1ccc(C(C)C)c(OCC(=O)NN=Cc2c(C)nn(-c3ccccc3)c2N2CCCC2)c1
InChIInChI=1S/C27H33N5O2/c1-19(2)23-13-12-20(3)16-25(23)34-18-26(33)29-28-17-24-21(4)30-32(22-10-6-5-7-11-22)27(24)31-14-8-9-15-31/h5-7,10-13,16-17,19H,8-9,14-15,18H2,1-4H3,(H,29,33)
InChIKeyUUOSQNINNLBMMK-UHFFFAOYSA-N
XLogP4.74
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]carbamate
CID 9291809
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 3529778
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(4-morpholin-4-ylphenyl)methylideneamino]acetamide
CID 4853606
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]acetamide
CID 6219369
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-[(2R)-2-phenylpropylidene]amino]acetamide
CID 7728220
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6142910
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]acetamide
CID 135620342
N-[(E)-(4-bromophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 6898844
N-[[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 2127415
N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 7728221
N-[(4-ethylphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 5189524
2-(5-methyl-2-propan-2-ylphenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922502

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (CID 2390859) is N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is Cc1ccc(C(C)C)c(OCC(=O)NN=Cc2c(C)nn(-c3ccccc3)c2N2CCCC2)c1.
What is the InChIKey of N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The InChIKey is UUOSQNINNLBMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-19(2)23-13-12-20(3)16-25(23)34-18-26(33)29-28-17-24-21(4)30-32(22-10-6-5-7-11-22)27(24)31-14-8-9-15-31/h5-7,10-13,16-17,19H,8-9,14-15,18H2,1-4H3,(H,29,33).
What are the key properties of N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide has a molecular weight of 459.59 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 2390859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).