tert-butyl N-[2-(2,5-diamino-4-methanimidoyl-N-methylanilino)ethyl]carbamate

C15H25N5O2 — CID 144847747

IUPACtert-butyl N-[2-(2,5-diamino-4-methanimidoyl-N-methylanilino)ethyl]carbamate
SMILES[H]/N=C/c1cc(N)c(N(C)CCNC(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C15H25N5O2/c1-15(2,3)22-14(21)19-5-6-20(4)13-8-11(17)10(9-16)7-12(13)18/h7-9,16H,5-6,17-18H2,1-4H3,(H,19,21)/b16-9+
InChIKeyQYVWHEUTDXHDFN-CXUHLZMHSA-N
MW307.40 g/mol
LogP1.81
Rot. Bonds5

About tert-butyl N-[2-(2,5-diamino-4-methanimidoyl-N-methylanilino)ethyl]carbamate

tert-butyl N-[2-(2,5-diamino-4-methanimidoyl-N-methylanilino)ethyl]carbamate (PubChem CID 144847747) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is tert-butyl N-[2-(2,5-diamino-4-methanimidoyl-N-methylanilino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,5-diamino-4-methanimidoyl-N-methylanilino)ethyl]carbamate
PubChem CID144847747
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Nametert-butyl N-[2-(2,5-diamino-4-methanimidoyl-N-methylanilino)ethyl]carbamate
SMILES[H]/N=C/c1cc(N)c(N(C)CCNC(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C15H25N5O2/c1-15(2,3)22-14(21)19-5-6-20(4)13-8-11(17)10(9-16)7-12(13)18/h7-9,16H,5-6,17-18H2,1-4H3,(H,19,21)/b16-9+
InChIKeyQYVWHEUTDXHDFN-CXUHLZMHSA-N
XLogP1.81
TPSA117.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[methoxy(methyl)amino]ethyl]carbamate
CID 123324286
tert-butyl N-[2-(2-formamido-5-methoxy-N-methylanilino)ethyl]carbamate
CID 143527416
tert-butyl N-[4-(4,5-diamino-2-methylphenyl)but-3-enyl]carbamate
CID 170490406
tert-butyl N-[4-(2-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490551
tert-butyl N-[3-[(6-amino-5-methanimidoylpyrimidin-4-yl)-propylamino]propyl]carbamate
CID 143569229
tert-butyl N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]carbamate
CID 121426940
tert-butyl N-[2-[benzoyl(methyl)amino]ethyl]carbamate
CID 167260960
tert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate
CID 143983002
tert-butyl N-[4-(2-amino-5-bromophenyl)but-3-enyl]carbamate
CID 170491530
tert-butyl N-[5-amino-2-(2,2-difluoroethoxy)-4-[2-(dimethylamino)ethyl-methylamino]phenyl]carbamate
CID 146503843
methyl 2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
CID 145406631
tert-butyl N-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamate
CID 65142937

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2,5-diamino-4-methanimidoyl-N-methylanilino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2,5-diamino-4-methanimidoyl-N-methylanilino)ethyl]carbamate (CID 144847747) is tert-butyl N-[2-(2,5-diamino-4-methanimidoyl-N-methylanilino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2,5-diamino-4-methanimidoyl-N-methylanilino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2,5-diamino-4-methanimidoyl-N-methylanilino)ethyl]carbamate is [H]/N=C/c1cc(N)c(N(C)CCNC(=O)OC(C)(C)C)cc1N.
What is the InChIKey of tert-butyl N-[2-(2,5-diamino-4-methanimidoyl-N-methylanilino)ethyl]carbamate?
The InChIKey is QYVWHEUTDXHDFN-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-15(2,3)22-14(21)19-5-6-20(4)13-8-11(17)10(9-16)7-12(13)18/h7-9,16H,5-6,17-18H2,1-4H3,(H,19,21)/b16-9+.
What are the key properties of tert-butyl N-[2-(2,5-diamino-4-methanimidoyl-N-methylanilino)ethyl]carbamate?
tert-butyl N-[2-(2,5-diamino-4-methanimidoyl-N-methylanilino)ethyl]carbamate has a molecular weight of 307.40 g/mol, XLogP of 1.81, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2,5-diamino-4-methanimidoyl-N-methylanilino)ethyl]carbamate is sourced from PubChem (CID 144847747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).