N-tert-butyl-2-[[[[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]acetamide

C18H28Cl2N4O3 — CID 111385492

IUPACN-tert-butyl-2-[[[[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCC(O)COc1cccc(Cl)c1Cl
InChIInChI=1S/C18H28Cl2N4O3/c1-5-21-17(23-10-15(26)24-18(2,3)4)22-9-12(25)11-27-14-8-6-7-13(19)16(14)20/h6-8,12,25H,5,9-11H2,1-4H3,(H,24,26)(H2,21,22,23)
InChIKeyUOQCCFCRPWOJSD-UHFFFAOYSA-N
MW419.35 g/mol
LogP2.20
Rot. Bonds8

About N-tert-butyl-2-[[[[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]acetamide

N-tert-butyl-2-[[[[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]acetamide (PubChem CID 111385492) has the molecular formula C18H28Cl2N4O3 and a molecular weight of 419.35 g/mol. Its IUPAC name is N-tert-butyl-2-[[[[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[[[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]acetamide
PubChem CID111385492
Molecular FormulaC18H28Cl2N4O3
Molecular Weight419.35 g/mol
Exact Mass418.15
IUPAC NameN-tert-butyl-2-[[[[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCC(O)COc1cccc(Cl)c1Cl
InChIInChI=1S/C18H28Cl2N4O3/c1-5-21-17(23-10-15(26)24-18(2,3)4)22-9-12(25)11-27-14-8-6-7-13(19)16(14)20/h6-8,12,25H,5,9-11H2,1-4H3,(H,24,26)(H2,21,22,23)
InChIKeyUOQCCFCRPWOJSD-UHFFFAOYSA-N
XLogP2.20
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 52.20
H-Bond Donors ≤ 54
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

1-[(2R)-3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-3-ethylurea
CID 94199882
3-amino-N-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]propanamide
CID 119305092
N-tert-butyl-2-[[ethylamino-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]methylidene]amino]acetamide
CID 111767695
2-amino-N-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]pentanamide
CID 119305104
N-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]prop-2-enamide
CID 146107030
N-tert-butyl-2-[[[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-(ethylamino)methylidene]amino]acetamide
CID 111383632
2-[[[2-(2,3-dichlorophenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111364309
N-tert-butyl-2-[[ethylamino-[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methylidene]amino]acetamide
CID 111384195
N-tert-butyl-2-[[[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111755378
2-[cyclopropyl(methyl)amino]-N-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]acetamide
CID 110911251
N-tert-butyl-2-[[[[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111797329
1-(2,3-dichlorophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 13055703

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[[[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[[[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]acetamide (CID 111385492) is N-tert-butyl-2-[[[[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[[[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[[[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]acetamide is CCN/C(=N\CC(=O)NC(C)(C)C)NCC(O)COc1cccc(Cl)c1Cl.
What is the InChIKey of N-tert-butyl-2-[[[[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]acetamide?
The InChIKey is UOQCCFCRPWOJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28Cl2N4O3/c1-5-21-17(23-10-15(26)24-18(2,3)4)22-9-12(25)11-27-14-8-6-7-13(19)16(14)20/h6-8,12,25H,5,9-11H2,1-4H3,(H,24,26)(H2,21,22,23).
What are the key properties of N-tert-butyl-2-[[[[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]acetamide?
N-tert-butyl-2-[[[[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]acetamide has a molecular weight of 419.35 g/mol, XLogP of 2.20, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[[[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]acetamide is sourced from PubChem (CID 111385492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).