N-tert-butyl-2-[[[(1-cyclopropylpyrrolidin-3-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide

C24H40IN5O2 — CID 111866817

IUPACN-tert-butyl-2-[[[(1-cyclopropylpyrrolidin-3-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
SMILESCC(C)Oc1ccc(N/C(=N/CC(=O)NC(C)(C)C)NCC2CCN(C3CC3)C2)cc1.I
InChIInChI=1S/C24H39N5O2.HI/c1-17(2)31-21-10-6-19(7-11-21)27-23(26-15-22(30)28-24(3,4)5)25-14-18-12-13-29(16-18)20-8-9-20;/h6-7,10-11,17-18,20H,8-9,12-16H2,1-5H3,(H,28,30)(H2,25,26,27);1H
InChIKeyHXIGYUGNJBMSJK-UHFFFAOYSA-N
MW557.52 g/mol
LogP3.85
Rot. Bonds8

About N-tert-butyl-2-[[[(1-cyclopropylpyrrolidin-3-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[[(1-cyclopropylpyrrolidin-3-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111866817) has the molecular formula C24H40IN5O2 and a molecular weight of 557.52 g/mol. Its IUPAC name is N-tert-butyl-2-[[[(1-cyclopropylpyrrolidin-3-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[[(1-cyclopropylpyrrolidin-3-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
PubChem CID111866817
Molecular FormulaC24H40IN5O2
Molecular Weight557.52 g/mol
Exact Mass557.22
IUPAC NameN-tert-butyl-2-[[[(1-cyclopropylpyrrolidin-3-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
SMILESCC(C)Oc1ccc(N/C(=N/CC(=O)NC(C)(C)C)NCC2CCN(C3CC3)C2)cc1.I
InChIInChI=1S/C24H39N5O2.HI/c1-17(2)31-21-10-6-19(7-11-21)27-23(26-15-22(30)28-24(3,4)5)25-14-18-12-13-29(16-18)20-8-9-20;/h6-7,10-11,17-18,20H,8-9,12-16H2,1-5H3,(H,28,30)(H2,25,26,27);1H
InChIKeyHXIGYUGNJBMSJK-UHFFFAOYSA-N
XLogP3.85
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.52
LogP ≤ 53.85
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-[[(4-propan-2-yloxyanilino)-[(1-propylpiperidin-4-yl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111866999
N-tert-butyl-2-[[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111866846
N-tert-butyl-2-[[[2-[cyclopropyl(methyl)amino]propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111866899
N-tert-butyl-2-[[(2-morpholin-4-ylpropylamino)-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111860289
N-tert-butyl-2-[[(3-methoxypropylamino)-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111494539
methyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)carbamimidoyl]amino]heptanoate
CID 111866964
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111065669
N-tert-butyl-2-[[[2-[2-methoxyethyl(methyl)amino]ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111867051
N-tert-butyl-2-[[[(3-methylthiophen-2-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111866726
N-tert-butyl-2-[[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111866824
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-[[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111866939

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[[(1-cyclopropylpyrrolidin-3-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[[(1-cyclopropylpyrrolidin-3-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide (CID 111866817) is N-tert-butyl-2-[[[(1-cyclopropylpyrrolidin-3-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[[(1-cyclopropylpyrrolidin-3-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[[(1-cyclopropylpyrrolidin-3-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide is CC(C)Oc1ccc(N/C(=N/CC(=O)NC(C)(C)C)NCC2CCN(C3CC3)C2)cc1.I.
What is the InChIKey of N-tert-butyl-2-[[[(1-cyclopropylpyrrolidin-3-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is HXIGYUGNJBMSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O2.HI/c1-17(2)31-21-10-6-19(7-11-21)27-23(26-15-22(30)28-24(3,4)5)25-14-18-12-13-29(16-18)20-8-9-20;/h6-7,10-11,17-18,20H,8-9,12-16H2,1-5H3,(H,28,30)(H2,25,26,27);1H.
What are the key properties of N-tert-butyl-2-[[[(1-cyclopropylpyrrolidin-3-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[[(1-cyclopropylpyrrolidin-3-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 557.52 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[[(1-cyclopropylpyrrolidin-3-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111866817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).