tert-butyl N-[3-[ethyl-[1-(2H-imidazol-4-ylamino)ethyl]amino]propyl]-N-methylcarbamate

C16H31N5O2 — CID 90787696

IUPACtert-butyl N-[3-[ethyl-[1-(2H-imidazol-4-ylamino)ethyl]amino]propyl]-N-methylcarbamate
SMILESCCN(CCCN(C)C(=O)OC(C)(C)C)C(C)NC1=NCN=C1
InChIInChI=1S/C16H31N5O2/c1-7-21(13(2)19-14-11-17-12-18-14)10-8-9-20(6)15(22)23-16(3,4)5/h11,13H,7-10,12H2,1-6H3,(H,18,19)
InChIKeyLZSGMHMKQCCHJI-UHFFFAOYSA-N
MW325.46 g/mol
LogP1.94
Rot. Bonds7

About tert-butyl N-[3-[ethyl-[1-(2H-imidazol-4-ylamino)ethyl]amino]propyl]-N-methylcarbamate

tert-butyl N-[3-[ethyl-[1-(2H-imidazol-4-ylamino)ethyl]amino]propyl]-N-methylcarbamate (PubChem CID 90787696) has the molecular formula C16H31N5O2 and a molecular weight of 325.46 g/mol. Its IUPAC name is tert-butyl N-[3-[ethyl-[1-(2H-imidazol-4-ylamino)ethyl]amino]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[ethyl-[1-(2H-imidazol-4-ylamino)ethyl]amino]propyl]-N-methylcarbamate
PubChem CID90787696
Molecular FormulaC16H31N5O2
Molecular Weight325.46 g/mol
Exact Mass325.25
IUPAC Nametert-butyl N-[3-[ethyl-[1-(2H-imidazol-4-ylamino)ethyl]amino]propyl]-N-methylcarbamate
SMILESCCN(CCCN(C)C(=O)OC(C)(C)C)C(C)NC1=NCN=C1
InChIInChI=1S/C16H31N5O2/c1-7-21(13(2)19-14-11-17-12-18-14)10-8-9-20(6)15(22)23-16(3,4)5/h11,13H,7-10,12H2,1-6H3,(H,18,19)
InChIKeyLZSGMHMKQCCHJI-UHFFFAOYSA-N
XLogP1.94
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[4,5-dihydro-1H-imidazol-2-yl(propyl)amino]propyl]carbamate
CID 118689352
tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-N-propylcarbamate
CID 118689368
tert-butyl N-[3-[[amino-[[N'-[3-[[amino-[(Z)-1-aminoethylideneamino]methylidene]amino]propyl]carbamimidoyl]amino]methylidene]amino]propyl]-N-[3-(methylamino)propyl]carbamate
CID 156662452
tert-butyl N-ethyl-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate;hydroiodide
CID 53561260
tert-butyl N-ethyl-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate
CID 53561261
tert-butyl 6-[2-(dimethylcarbamoylamino)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398307
tert-butyl N-methyl-N-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]carbamate
CID 110915009
tert-butyl N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate
CID 110936777
tert-butyl N-[3-[bis(ethylamino)methylideneamino]propyl]-N-propan-2-ylcarbamate
CID 110936779
tert-butyl N-[3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate
CID 110945608
tert-butyl N-[3-[[amino(diethylamino)methylidene]amino]propyl]carbamate
CID 111044690
tert-butyl N-[3-[(N,N'-dimethylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate
CID 111117816

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[ethyl-[1-(2H-imidazol-4-ylamino)ethyl]amino]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[ethyl-[1-(2H-imidazol-4-ylamino)ethyl]amino]propyl]-N-methylcarbamate (CID 90787696) is tert-butyl N-[3-[ethyl-[1-(2H-imidazol-4-ylamino)ethyl]amino]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[ethyl-[1-(2H-imidazol-4-ylamino)ethyl]amino]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[ethyl-[1-(2H-imidazol-4-ylamino)ethyl]amino]propyl]-N-methylcarbamate is CCN(CCCN(C)C(=O)OC(C)(C)C)C(C)NC1=NCN=C1.
What is the InChIKey of tert-butyl N-[3-[ethyl-[1-(2H-imidazol-4-ylamino)ethyl]amino]propyl]-N-methylcarbamate?
The InChIKey is LZSGMHMKQCCHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O2/c1-7-21(13(2)19-14-11-17-12-18-14)10-8-9-20(6)15(22)23-16(3,4)5/h11,13H,7-10,12H2,1-6H3,(H,18,19).
What are the key properties of tert-butyl N-[3-[ethyl-[1-(2H-imidazol-4-ylamino)ethyl]amino]propyl]-N-methylcarbamate?
tert-butyl N-[3-[ethyl-[1-(2H-imidazol-4-ylamino)ethyl]amino]propyl]-N-methylcarbamate has a molecular weight of 325.46 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[ethyl-[1-(2H-imidazol-4-ylamino)ethyl]amino]propyl]-N-methylcarbamate is sourced from PubChem (CID 90787696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).