6-tert-butyl-3-[[1,2-diamino-2-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]iminoethylidene]amino]-2-hydroxy-N,N-dimethylbenzamide

C25H37N5O3 — CID 143076550

IUPAC6-tert-butyl-3-[[1,2-diamino-2-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]iminoethylidene]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCc1cc([C@H](/N=C(N)/C(N)=N/c2ccc(C(C)(C)C)c(C(=O)N(C)C)c2O)C(C)C)oc1C
InChIInChI=1S/C25H37N5O3/c1-13(2)20(18-12-14(3)15(4)33-18)29-23(27)22(26)28-17-11-10-16(25(5,6)7)19(21(17)31)24(32)30(8)9/h10-13,20,31H,1-9H3,(H2,26,28)(H2,27,29)/t20-/m1/s1
InChIKeyWNVBUVNXPLRLFC-HXUWFJFHSA-N
MW455.60 g/mol
LogP4.34
Rot. Bonds5

About 6-tert-butyl-3-[[1,2-diamino-2-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]iminoethylidene]amino]-2-hydroxy-N,N-dimethylbenzamide

6-tert-butyl-3-[[1,2-diamino-2-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]iminoethylidene]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 143076550) has the molecular formula C25H37N5O3 and a molecular weight of 455.60 g/mol. Its IUPAC name is 6-tert-butyl-3-[[1,2-diamino-2-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]iminoethylidene]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name6-tert-butyl-3-[[1,2-diamino-2-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]iminoethylidene]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID143076550
Molecular FormulaC25H37N5O3
Molecular Weight455.60 g/mol
Exact Mass455.29
IUPAC Name6-tert-butyl-3-[[1,2-diamino-2-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]iminoethylidene]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCc1cc([C@H](/N=C(N)/C(N)=N/c2ccc(C(C)(C)C)c(C(=O)N(C)C)c2O)C(C)C)oc1C
InChIInChI=1S/C25H37N5O3/c1-13(2)20(18-12-14(3)15(4)33-18)29-23(27)22(26)28-17-11-10-16(25(5,6)7)19(21(17)31)24(32)30(8)9/h10-13,20,31H,1-9H3,(H2,26,28)(H2,27,29)/t20-/m1/s1
InChIKeyWNVBUVNXPLRLFC-HXUWFJFHSA-N
XLogP4.34
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-N'-[5-[tert-butyl(methyl)sulfamoyl]-4-hydroxythiophen-3-yl]-2-N'-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]ethanediimidamide
CID 143076446
1-N'-[4-tert-butyl-3-[1-(dimethylamino)ethenyl]-2-hydroxyphenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]ethanediimidamide
CID 143076610
6-bromo-3-[[4-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 173478943
3-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]imino-4-[3-(dimethylsulfamoyl)-2-hydroxyanilino]-N,N-dimethyl-1,1-dioxo-1,2-thiazole-5-carboxamide
CID 135996502
4-tert-butyl-N,N,3-trimethylbenzamide
CID 118473510
CID 136594830
CID 136594830
3-amino-4-tert-butyl-N,N-dimethylbenzamide
CID 19348783
(E)-3-amino-2-[3-(dimethylcarbamoyl)-2-hydroxy-4-(trifluoromethyl)anilino]-3-[(1R)-1-(5-methylfuran-2-yl)propyl]iminoprop-1-ene-1-sulfinic acid
CID 147335893
3-amino-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide
CID 58736589
6-tert-butyl-2-methoxy-N,N-dimethyl-3-nitrobenzamide
CID 59675238
(3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanoic acid
CID 130699855
3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58597613

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[[1,2-diamino-2-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]iminoethylidene]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 6-tert-butyl-3-[[1,2-diamino-2-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]iminoethylidene]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 143076550) is 6-tert-butyl-3-[[1,2-diamino-2-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]iminoethylidene]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 6-tert-butyl-3-[[1,2-diamino-2-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]iminoethylidene]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 6-tert-butyl-3-[[1,2-diamino-2-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]iminoethylidene]amino]-2-hydroxy-N,N-dimethylbenzamide is Cc1cc([C@H](/N=C(N)/C(N)=N/c2ccc(C(C)(C)C)c(C(=O)N(C)C)c2O)C(C)C)oc1C.
What is the InChIKey of 6-tert-butyl-3-[[1,2-diamino-2-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]iminoethylidene]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is WNVBUVNXPLRLFC-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H37N5O3/c1-13(2)20(18-12-14(3)15(4)33-18)29-23(27)22(26)28-17-11-10-16(25(5,6)7)19(21(17)31)24(32)30(8)9/h10-13,20,31H,1-9H3,(H2,26,28)(H2,27,29)/t20-/m1/s1.
What are the key properties of 6-tert-butyl-3-[[1,2-diamino-2-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]iminoethylidene]amino]-2-hydroxy-N,N-dimethylbenzamide?
6-tert-butyl-3-[[1,2-diamino-2-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]iminoethylidene]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 455.60 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[[1,2-diamino-2-[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]iminoethylidene]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 143076550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).