N-tert-butylacetamide;[[2-[[4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]amino] thiohypoiodite

C23H33IN4O3S — CID 145021360

IUPACN-tert-butylacetamide;[[2-[[4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]amino] thiohypoiodite
SMILESCC(=O)NC(C)(C)C.CC(CC(=O)NCc1cccc2ccccc12)NC(=O)CNSI
InChIInChI=1S/C17H20IN3O2S.C6H13NO/c1-12(21-17(23)11-20-24-18)9-16(22)19-10-14-7-4-6-13-5-2-3-8-15(13)14;1-5(8)7-6(2,3)4/h2-8,12,20H,9-11H2,1H3,(H,19,22)(H,21,23);1-4H3,(H,7,8)
InChIKeyIBXDXVPSWGDLFU-UHFFFAOYSA-N
MW572.51 g/mol
LogP3.86
Rot. Bonds8

About N-tert-butylacetamide;[[2-[[4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]amino] thiohypoiodite

N-tert-butylacetamide;[[2-[[4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]amino] thiohypoiodite (PubChem CID 145021360) has the molecular formula C23H33IN4O3S and a molecular weight of 572.51 g/mol. Its IUPAC name is N-tert-butylacetamide;[[2-[[4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]amino] thiohypoiodite.

Molecular Properties

Compound NameN-tert-butylacetamide;[[2-[[4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]amino] thiohypoiodite
PubChem CID145021360
Molecular FormulaC23H33IN4O3S
Molecular Weight572.51 g/mol
Exact Mass572.13
IUPAC NameN-tert-butylacetamide;[[2-[[4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]amino] thiohypoiodite
SMILESCC(=O)NC(C)(C)C.CC(CC(=O)NCc1cccc2ccccc12)NC(=O)CNSI
InChIInChI=1S/C17H20IN3O2S.C6H13NO/c1-12(21-17(23)11-20-24-18)9-16(22)19-10-14-7-4-6-13-5-2-3-8-15(13)14;1-5(8)7-6(2,3)4/h2-8,12,20H,9-11H2,1H3,(H,19,22)(H,21,23);1-4H3,(H,7,8)
InChIKeyIBXDXVPSWGDLFU-UHFFFAOYSA-N
XLogP3.86
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.51
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid
CID 118879057
(2S)-2-(benzenesulfonamido)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide
CID 118899165
3-methyl-5-(naphthalen-1-ylmethylamino)-5-oxopentanoic acid
CID 62965446
2-(tert-butylamino)-N-(naphthalen-1-ylmethyl)acetamide
CID 47185263
(2S)-N'-tert-butyl-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide
CID 158391459
N-tert-butyl-2-(naphthalen-1-ylmethylamino)propanamide
CID 62050441
ethane;2-methylbut-1-ene;[[3-[[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]amino]-3-oxopropyl]amino] thiohypoiodite
CID 145021418
3-(tert-butylamino)-N-(naphthalen-1-ylmethyl)propanamide
CID 62369453
1-(1-hydroxypropan-2-yl)-3-(naphthalen-1-ylmethyl)urea
CID 110910304
N-(naphthalen-1-ylmethyl)-4-oxopentanamide
CID 62063999
1-(naphthalen-1-ylmethyl)-3-propan-2-ylthiourea
CID 115596941
2-(ethylamino)-N-(naphthalen-1-ylmethyl)acetamide
CID 55068383

Frequently Asked Questions

What is the IUPAC name of N-tert-butylacetamide;[[2-[[4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]amino] thiohypoiodite?
The IUPAC name of N-tert-butylacetamide;[[2-[[4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]amino] thiohypoiodite (CID 145021360) is N-tert-butylacetamide;[[2-[[4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]amino] thiohypoiodite.
What is the SMILES notation for N-tert-butylacetamide;[[2-[[4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]amino] thiohypoiodite?
The canonical SMILES for N-tert-butylacetamide;[[2-[[4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]amino] thiohypoiodite is CC(=O)NC(C)(C)C.CC(CC(=O)NCc1cccc2ccccc12)NC(=O)CNSI.
What is the InChIKey of N-tert-butylacetamide;[[2-[[4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]amino] thiohypoiodite?
The InChIKey is IBXDXVPSWGDLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20IN3O2S.C6H13NO/c1-12(21-17(23)11-20-24-18)9-16(22)19-10-14-7-4-6-13-5-2-3-8-15(13)14;1-5(8)7-6(2,3)4/h2-8,12,20H,9-11H2,1H3,(H,19,22)(H,21,23);1-4H3,(H,7,8).
What are the key properties of N-tert-butylacetamide;[[2-[[4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]amino] thiohypoiodite?
N-tert-butylacetamide;[[2-[[4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]amino] thiohypoiodite has a molecular weight of 572.51 g/mol, XLogP of 3.86, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylacetamide;[[2-[[4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-2-oxoethyl]amino] thiohypoiodite is sourced from PubChem (CID 145021360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).