tert-butyl N-(N-(2-amino-1,3-dimethyl-1,3,2-diazaphospholidin-2-ium-2-yl)anilino)carbamate

C15H27N5O2P+ — CID 135022933

IUPACtert-butyl N-(N-(2-amino-1,3-dimethyl-1,3,2-diazaphospholidin-2-ium-2-yl)anilino)carbamate
SMILESCN1CCN(C)[P+]1(N)N(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C15H26N5O2P/c1-15(2,3)22-14(21)17-20(13-9-7-6-8-10-13)23(16)18(4)11-12-19(23)5/h6-10H,11-12,16H2,1-5H3/p+1
InChIKeyIPARXYNUIYTLAN-UHFFFAOYSA-O
MW340.39 g/mol
LogP2.45
Rot. Bonds3

About tert-butyl N-(N-(2-amino-1,3-dimethyl-1,3,2-diazaphospholidin-2-ium-2-yl)anilino)carbamate

tert-butyl N-(N-(2-amino-1,3-dimethyl-1,3,2-diazaphospholidin-2-ium-2-yl)anilino)carbamate (PubChem CID 135022933) has the molecular formula C15H27N5O2P+ and a molecular weight of 340.39 g/mol. Its IUPAC name is tert-butyl N-(N-(2-amino-1,3-dimethyl-1,3,2-diazaphospholidin-2-ium-2-yl)anilino)carbamate.

Molecular Properties

Compound Nametert-butyl N-(N-(2-amino-1,3-dimethyl-1,3,2-diazaphospholidin-2-ium-2-yl)anilino)carbamate
PubChem CID135022933
Molecular FormulaC15H27N5O2P+
Molecular Weight340.39 g/mol
Exact Mass340.19
IUPAC Nametert-butyl N-(N-(2-amino-1,3-dimethyl-1,3,2-diazaphospholidin-2-ium-2-yl)anilino)carbamate
SMILESCN1CCN(C)[P+]1(N)N(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C15H26N5O2P/c1-15(2,3)22-14(21)17-20(13-9-7-6-8-10-13)23(16)18(4)11-12-19(23)5/h6-10H,11-12,16H2,1-5H3/p+1
InChIKeyIPARXYNUIYTLAN-UHFFFAOYSA-O
XLogP2.45
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]benzoic acid
CID 68906286
5-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]thiophene-2-carboxylic acid
CID 22041428
tert-butyl N-(4-amino-1-benzylpiperidin-3-yl)carbamate
CID 123824709
benzyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-3-yl]carbamic acid
CID 135311122
tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate
CID 160636730
tert-butyl N-[4-[(N-phenylanilino)carbamoyl]phenyl]carbamate
CID 18283150
methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate
CID 126541190
tert-butyl N-[1-[2-hydroxy-3-(N-methylanilino)propyl]piperidin-4-yl]carbamate
CID 130198895
tert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 139535988
tert-butyl N-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]carbamate
CID 107237024
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate;methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate
CID 160636729

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(N-(2-amino-1,3-dimethyl-1,3,2-diazaphospholidin-2-ium-2-yl)anilino)carbamate?
The IUPAC name of tert-butyl N-(N-(2-amino-1,3-dimethyl-1,3,2-diazaphospholidin-2-ium-2-yl)anilino)carbamate (CID 135022933) is tert-butyl N-(N-(2-amino-1,3-dimethyl-1,3,2-diazaphospholidin-2-ium-2-yl)anilino)carbamate.
What is the SMILES notation for tert-butyl N-(N-(2-amino-1,3-dimethyl-1,3,2-diazaphospholidin-2-ium-2-yl)anilino)carbamate?
The canonical SMILES for tert-butyl N-(N-(2-amino-1,3-dimethyl-1,3,2-diazaphospholidin-2-ium-2-yl)anilino)carbamate is CN1CCN(C)[P+]1(N)N(NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-(N-(2-amino-1,3-dimethyl-1,3,2-diazaphospholidin-2-ium-2-yl)anilino)carbamate?
The InChIKey is IPARXYNUIYTLAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H26N5O2P/c1-15(2,3)22-14(21)17-20(13-9-7-6-8-10-13)23(16)18(4)11-12-19(23)5/h6-10H,11-12,16H2,1-5H3/p+1.
What are the key properties of tert-butyl N-(N-(2-amino-1,3-dimethyl-1,3,2-diazaphospholidin-2-ium-2-yl)anilino)carbamate?
tert-butyl N-(N-(2-amino-1,3-dimethyl-1,3,2-diazaphospholidin-2-ium-2-yl)anilino)carbamate has a molecular weight of 340.39 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(N-(2-amino-1,3-dimethyl-1,3,2-diazaphospholidin-2-ium-2-yl)anilino)carbamate is sourced from PubChem (CID 135022933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).