tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]carbamate

C11H22N4O2 — CID 22594321

IUPACtert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC1=NCCN1
InChIInChI=1S/C11H22N4O2/c1-11(2,3)17-10(16)15-6-4-5-12-9-13-7-8-14-9/h4-8H2,1-3H3,(H,15,16)(H2,12,13,14)
InChIKeyWZPYCRFNVFGRRA-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.45
Rot. Bonds4

About tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]carbamate

tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]carbamate (PubChem CID 22594321) has the molecular formula C11H22N4O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]carbamate
PubChem CID22594321
Molecular FormulaC11H22N4O2
Molecular Weight242.32 g/mol
Exact Mass242.17
IUPAC Nametert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC1=NCCN1
InChIInChI=1S/C11H22N4O2/c1-11(2,3)17-10(16)15-6-4-5-12-9-13-7-8-14-9/h4-8H2,1-3H3,(H,15,16)(H2,12,13,14)
InChIKeyWZPYCRFNVFGRRA-UHFFFAOYSA-N
XLogP0.45
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(imidazolidin-2-ylidene)carbamate
CID 102036146
tert-butyl N-(1,4,5,6-tetrahydropyrimidin-2-yl)carbamate
CID 10512203
tert-butyl (NE)-N-[amino-(2-methylpropylcarbamoylamino)methylidene]carbamate
CID 11694555
tert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109471603
tert-butyl N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 109473035
tert-butyl N-methyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109473532
tert-butyl N-methyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate
CID 109473533
tert-butyl N-ethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate
CID 109473991
tert-butyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate
CID 109551218
tert-butyl N-[1-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate
CID 109551294
tert-butyl N-[1-[[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate
CID 109552254
tert-butyl N-[1-[[ethylamino-(3-fluoropropylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate
CID 109552262

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]carbamate (CID 22594321) is tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]carbamate is CC(C)(C)OC(=O)NCCCNC1=NCCN1.
What is the InChIKey of tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]carbamate?
The InChIKey is WZPYCRFNVFGRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O2/c1-11(2,3)17-10(16)15-6-4-5-12-9-13-7-8-14-9/h4-8H2,1-3H3,(H,15,16)(H2,12,13,14).
What are the key properties of tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]carbamate?
tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]carbamate has a molecular weight of 242.32 g/mol, XLogP of 0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]carbamate is sourced from PubChem (CID 22594321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).