tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-N-[4-(N'-hydroxycarbamimidoyl)phenyl]anilino]azetidine-1-carboxylate

C22H28N6O4 — CID 163862588

IUPACtert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-N-[4-(N'-hydroxycarbamimidoyl)phenyl]anilino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N(c2ccc(C(N)=NO)cc2)c2ccc(C(N)=NO)cc2)C1
InChIInChI=1S/C22H28N6O4/c1-22(2,3)32-21(29)27-12-18(13-27)28(16-8-4-14(5-9-16)19(23)25-30)17-10-6-15(7-11-17)20(24)26-31/h4-11,18,30-31H,12-13H2,1-3H3,(H2,23,25)(H2,24,26)
InChIKeyPDVYBDFHZXHTDF-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.63
Rot. Bonds5

About tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-N-[4-(N'-hydroxycarbamimidoyl)phenyl]anilino]azetidine-1-carboxylate

tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-N-[4-(N'-hydroxycarbamimidoyl)phenyl]anilino]azetidine-1-carboxylate (PubChem CID 163862588) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-N-[4-(N'-hydroxycarbamimidoyl)phenyl]anilino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-N-[4-(N'-hydroxycarbamimidoyl)phenyl]anilino]azetidine-1-carboxylate
PubChem CID163862588
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Nametert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-N-[4-(N'-hydroxycarbamimidoyl)phenyl]anilino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N(c2ccc(C(N)=NO)cc2)c2ccc(C(N)=NO)cc2)C1
InChIInChI=1S/C22H28N6O4/c1-22(2,3)32-21(29)27-12-18(13-27)28(16-8-4-14(5-9-16)19(23)25-30)17-10-6-15(7-11-17)20(24)26-31/h4-11,18,30-31H,12-13H2,1-3H3,(H2,23,25)(H2,24,26)
InChIKeyPDVYBDFHZXHTDF-UHFFFAOYSA-N
XLogP2.63
TPSA150.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-(N'-hydroxycarbamimidoyl)-1,3-dihydroisoindole-2-carboxylate
CID 86661808
tert-butyl 4-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methoxy]piperidine-1-carboxylate
CID 59504710
tert-butyl 3-(4-hydroxy-N-methylanilino)azetidine-1-carboxylate
CID 172714195
tert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 139714818
tert-butyl N-[(3R)-1-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 173094586
tert-butyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate
CID 58504340
tert-butyl 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 91332370
tert-butyl 3-[ethyl(methyl)amino]azetidine-1-carboxylate
CID 71258498
tert-butyl 4-[3-[(Z)-N'-hydroxycarbamimidoyl]phenoxazin-10-yl]piperidine-1-carboxylate
CID 59809556
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3S)-3-[[6-[(Z)-N'-hydroxycarbamimidoyl]imidazo[1,2-a]pyridin-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 142772821
methyl 5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-2-carboxylate
CID 166021842

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-N-[4-(N'-hydroxycarbamimidoyl)phenyl]anilino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-N-[4-(N'-hydroxycarbamimidoyl)phenyl]anilino]azetidine-1-carboxylate (CID 163862588) is tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-N-[4-(N'-hydroxycarbamimidoyl)phenyl]anilino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-N-[4-(N'-hydroxycarbamimidoyl)phenyl]anilino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-N-[4-(N'-hydroxycarbamimidoyl)phenyl]anilino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N(c2ccc(C(N)=NO)cc2)c2ccc(C(N)=NO)cc2)C1.
What is the InChIKey of tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-N-[4-(N'-hydroxycarbamimidoyl)phenyl]anilino]azetidine-1-carboxylate?
The InChIKey is PDVYBDFHZXHTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-22(2,3)32-21(29)27-12-18(13-27)28(16-8-4-14(5-9-16)19(23)25-30)17-10-6-15(7-11-17)20(24)26-31/h4-11,18,30-31H,12-13H2,1-3H3,(H2,23,25)(H2,24,26).
What are the key properties of tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-N-[4-(N'-hydroxycarbamimidoyl)phenyl]anilino]azetidine-1-carboxylate?
tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-N-[4-(N'-hydroxycarbamimidoyl)phenyl]anilino]azetidine-1-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 2.63, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-N-[4-(N'-hydroxycarbamimidoyl)phenyl]anilino]azetidine-1-carboxylate is sourced from PubChem (CID 163862588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).