N-tert-butyl-2-[[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide

C22H35N5O3 — CID 111866846

IUPACN-tert-butyl-2-[[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
SMILESCC(C)Oc1ccc(N/C(=N/CC(=O)NC(C)(C)C)NCC(=O)N2CCCC2)cc1
InChIInChI=1S/C22H35N5O3/c1-16(2)30-18-10-8-17(9-11-18)25-21(23-14-19(28)26-22(3,4)5)24-15-20(29)27-12-6-7-13-27/h8-11,16H,6-7,12-15H2,1-5H3,(H,26,28)(H2,23,24,25)
InChIKeyYTRPXOFKUUAKQN-UHFFFAOYSA-N
MW417.55 g/mol
LogP2.37
Rot. Bonds7

About N-tert-butyl-2-[[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide

N-tert-butyl-2-[[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide (PubChem CID 111866846) has the molecular formula C22H35N5O3 and a molecular weight of 417.55 g/mol. Its IUPAC name is N-tert-butyl-2-[[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
PubChem CID111866846
Molecular FormulaC22H35N5O3
Molecular Weight417.55 g/mol
Exact Mass417.27
IUPAC NameN-tert-butyl-2-[[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
SMILESCC(C)Oc1ccc(N/C(=N/CC(=O)NC(C)(C)C)NCC(=O)N2CCCC2)cc1
InChIInChI=1S/C22H35N5O3/c1-16(2)30-18-10-8-17(9-11-18)25-21(23-14-19(28)26-22(3,4)5)24-15-20(29)27-12-6-7-13-27/h8-11,16H,6-7,12-15H2,1-5H3,(H,26,28)(H2,23,24,25)
InChIKeyYTRPXOFKUUAKQN-UHFFFAOYSA-N
XLogP2.37
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-[[(2-morpholin-4-ylpropylamino)-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111860289
N-tert-butyl-2-[[(4-propan-2-yloxyanilino)-[(1-propylpiperidin-4-yl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111866999
N-tert-butyl-2-[[(3-methoxypropylamino)-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111494539
N-tert-butyl-2-[[[(1-cyclopropylpyrrolidin-3-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111866817
methyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]heptanoate
CID 111866964
N-tert-butyl-2-[[[2-[cyclopropyl(methyl)amino]propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111866899
1-[3-(2-methoxyethoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871997
N-tert-butyl-2-[[[(3-methylthiophen-2-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111866726
N-tert-butyl-2-[[[2-[2-methoxyethyl(methyl)amino]ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111867051
N-tert-butyl-2-[[[(4-methyl-1,3-thiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111867094
N-tert-butyl-2-[[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111866824
2-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(4-propan-2-yloxyphenyl)guanidine
CID 111040300

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide (CID 111866846) is N-tert-butyl-2-[[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide is CC(C)Oc1ccc(N/C(=N/CC(=O)NC(C)(C)C)NCC(=O)N2CCCC2)cc1.
What is the InChIKey of N-tert-butyl-2-[[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide?
The InChIKey is YTRPXOFKUUAKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3/c1-16(2)30-18-10-8-17(9-11-18)25-21(23-14-19(28)26-22(3,4)5)24-15-20(29)27-12-6-7-13-27/h8-11,16H,6-7,12-15H2,1-5H3,(H,26,28)(H2,23,24,25).
What are the key properties of N-tert-butyl-2-[[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide?
N-tert-butyl-2-[[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide has a molecular weight of 417.55 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide is sourced from PubChem (CID 111866846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).