tert-butyl N-[N'-[4-(2-amino-2-dimethylphosphorylethyl)phenyl]carbamimidoyl]carbamate;tert-butyl formate

C21H37N4O5P — CID 136658956

IUPACtert-butyl N-[N'-[4-(2-amino-2-dimethylphosphorylethyl)phenyl]carbamimidoyl]carbamate;tert-butyl formate
SMILESCC(C)(C)OC(=O)N/C(N)=N/c1ccc(CC(N)P(C)(C)=O)cc1.CC(C)(C)OC=O
InChIInChI=1S/C16H27N4O3P.C5H10O2/c1-16(2,3)23-15(21)20-14(18)19-12-8-6-11(7-9-12)10-13(17)24(4,5)22;1-5(2,3)7-4-6/h6-9,13H,10,17H2,1-5H3,(H3,18,19,20,21);4H,1-3H3
InChIKeyJIQLFQOEVPKSKH-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.57
Rot. Bonds5

About tert-butyl N-[N'-[4-(2-amino-2-dimethylphosphorylethyl)phenyl]carbamimidoyl]carbamate;tert-butyl formate

tert-butyl N-[N'-[4-(2-amino-2-dimethylphosphorylethyl)phenyl]carbamimidoyl]carbamate;tert-butyl formate (PubChem CID 136658956) has the molecular formula C21H37N4O5P and a molecular weight of 456.52 g/mol. Its IUPAC name is tert-butyl N-[N'-[4-(2-amino-2-dimethylphosphorylethyl)phenyl]carbamimidoyl]carbamate;tert-butyl formate.

Molecular Properties

Compound Nametert-butyl N-[N'-[4-(2-amino-2-dimethylphosphorylethyl)phenyl]carbamimidoyl]carbamate;tert-butyl formate
PubChem CID136658956
Molecular FormulaC21H37N4O5P
Molecular Weight456.52 g/mol
Exact Mass456.25
IUPAC Nametert-butyl N-[N'-[4-(2-amino-2-dimethylphosphorylethyl)phenyl]carbamimidoyl]carbamate;tert-butyl formate
SMILESCC(C)(C)OC(=O)N/C(N)=N/c1ccc(CC(N)P(C)(C)=O)cc1.CC(C)(C)OC=O
InChIInChI=1S/C16H27N4O3P.C5H10O2/c1-16(2,3)23-15(21)20-14(18)19-12-8-6-11(7-9-12)10-13(17)24(4,5)22;1-5(2,3)7-4-6/h6-9,13H,10,17H2,1-5H3,(H3,18,19,20,21);4H,1-3H3
InChIKeyJIQLFQOEVPKSKH-UHFFFAOYSA-N
XLogP3.57
TPSA146.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[(2S)-1-[4-(diaminomethylideneamino)phenyl]-3-oxopropan-2-yl]carbamate
CID 22876444
(2S)-2-amino-3-[4-[[3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropylidene]amino]phenyl]propanoic acid
CID 162130971
2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]phenyl]propanoic acid
CID 154779860
tert-butyl N-[N'-[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 170781635
3-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168603760
tert-butyl N-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-oxopropan-2-yl]carbamate
CID 142107001
ethyl N-[N'-[4-[4-[4-[[amino-(ethoxycarbonylamino)methylidene]amino]phenyl]phenyl]phenyl]carbamimidoyl]carbamate
CID 135909466
benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]ethyl]carbamate
CID 135541893
tert-butyl N-[N'-(4-benzoylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135844973
tert-butyl N-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]carbamate
CID 154958411
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
(4-propylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136933604

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[4-(2-amino-2-dimethylphosphorylethyl)phenyl]carbamimidoyl]carbamate;tert-butyl formate?
The IUPAC name of tert-butyl N-[N'-[4-(2-amino-2-dimethylphosphorylethyl)phenyl]carbamimidoyl]carbamate;tert-butyl formate (CID 136658956) is tert-butyl N-[N'-[4-(2-amino-2-dimethylphosphorylethyl)phenyl]carbamimidoyl]carbamate;tert-butyl formate.
What is the SMILES notation for tert-butyl N-[N'-[4-(2-amino-2-dimethylphosphorylethyl)phenyl]carbamimidoyl]carbamate;tert-butyl formate?
The canonical SMILES for tert-butyl N-[N'-[4-(2-amino-2-dimethylphosphorylethyl)phenyl]carbamimidoyl]carbamate;tert-butyl formate is CC(C)(C)OC(=O)N/C(N)=N/c1ccc(CC(N)P(C)(C)=O)cc1.CC(C)(C)OC=O.
What is the InChIKey of tert-butyl N-[N'-[4-(2-amino-2-dimethylphosphorylethyl)phenyl]carbamimidoyl]carbamate;tert-butyl formate?
The InChIKey is JIQLFQOEVPKSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N4O3P.C5H10O2/c1-16(2,3)23-15(21)20-14(18)19-12-8-6-11(7-9-12)10-13(17)24(4,5)22;1-5(2,3)7-4-6/h6-9,13H,10,17H2,1-5H3,(H3,18,19,20,21);4H,1-3H3.
What are the key properties of tert-butyl N-[N'-[4-(2-amino-2-dimethylphosphorylethyl)phenyl]carbamimidoyl]carbamate;tert-butyl formate?
tert-butyl N-[N'-[4-(2-amino-2-dimethylphosphorylethyl)phenyl]carbamimidoyl]carbamate;tert-butyl formate has a molecular weight of 456.52 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[4-(2-amino-2-dimethylphosphorylethyl)phenyl]carbamimidoyl]carbamate;tert-butyl formate is sourced from PubChem (CID 136658956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).