[3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]phosphinous acid

C18H28N3O5P — CID 142031169

IUPAC[3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]phosphinous acid
SMILESCC(C)(C)OC(=O)NC(=NCc1cccc(PO)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N3O5P/c1-17(2,3)25-15(22)20-14(21-16(23)26-18(4,5)6)19-11-12-8-7-9-13(10-12)27-24/h7-10,24,27H,11H2,1-6H3,(H2,19,20,21,22,23)
InChIKeySUZRNKRLWHTWOY-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.80
Rot. Bonds3

About [3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]phosphinous acid

[3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]phosphinous acid (PubChem CID 142031169) has the molecular formula C18H28N3O5P and a molecular weight of 397.41 g/mol. Its IUPAC name is [3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]phosphinous acid.

Molecular Properties

Compound Name[3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]phosphinous acid
PubChem CID142031169
Molecular FormulaC18H28N3O5P
Molecular Weight397.41 g/mol
Exact Mass397.18
IUPAC Name[3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]phosphinous acid
SMILESCC(C)(C)OC(=O)NC(=NCc1cccc(PO)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N3O5P/c1-17(2,3)25-15(22)20-14(21-16(23)26-18(4,5)6)19-11-12-8-7-9-13(10-12)27-24/h7-10,24,27H,11H2,1-6H3,(H2,19,20,21,22,23)
InChIKeySUZRNKRLWHTWOY-UHFFFAOYSA-N
XLogP2.80
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 20647377
tert-butyl N-[2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]anilino]-2-oxoethyl]carbamate
CID 67453314
tert-butyl N-[N'-[[3-[(2,2-diphenylethylamino)methyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 90767390
tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate
CID 11121334
tert-butyl N-[N'-[(3-bromophenyl)methyl]carbamimidoyl]carbamate
CID 143717985
methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate
CID 154172525
3-[[[[(1-hydroxy-2-methylhex-5-en-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]methyl]benzoic acid
CID 176564767
tert-butyl N-[N-[3-(aminomethyl)phenyl]-N'-ethylcarbamimidoyl]carbamate
CID 140982009
tert-butyl N-[N'-[(2,6-difluoro-3-hydroxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 121464118
tert-butyl N-[N'-[[4-[(5-deuterio-2,2-dimethyl-1,3-dioxan-5-yl)methoxy]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 175749352
(2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 135872766
tert-butyl N-[2-[[N-ethyl-N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884862

Frequently Asked Questions

What is the IUPAC name of [3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]phosphinous acid?
The IUPAC name of [3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]phosphinous acid (CID 142031169) is [3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]phosphinous acid.
What is the SMILES notation for [3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]phosphinous acid?
The canonical SMILES for [3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]phosphinous acid is CC(C)(C)OC(=O)NC(=NCc1cccc(PO)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of [3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]phosphinous acid?
The InChIKey is SUZRNKRLWHTWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N3O5P/c1-17(2,3)25-15(22)20-14(21-16(23)26-18(4,5)6)19-11-12-8-7-9-13(10-12)27-24/h7-10,24,27H,11H2,1-6H3,(H2,19,20,21,22,23).
What are the key properties of [3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]phosphinous acid?
[3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]phosphinous acid has a molecular weight of 397.41 g/mol, XLogP of 2.80, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]phosphinous acid is sourced from PubChem (CID 142031169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).