benzyl 2-(4,5-dihydro-1H-imidazol-2-ylamino)propanoate

C13H17N3O2 — CID 170212082

IUPACbenzyl 2-(4,5-dihydro-1H-imidazol-2-ylamino)propanoate
SMILESCC(NC1=NCCN1)C(=O)OCc1ccccc1
InChIInChI=1S/C13H17N3O2/c1-10(16-13-14-7-8-15-13)12(17)18-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H2,14,15,16)
InChIKeyNXKUBAOGAXQFIT-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.67
Rot. Bonds4

About benzyl 2-(4,5-dihydro-1H-imidazol-2-ylamino)propanoate

benzyl 2-(4,5-dihydro-1H-imidazol-2-ylamino)propanoate (PubChem CID 170212082) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is benzyl 2-(4,5-dihydro-1H-imidazol-2-ylamino)propanoate.

Molecular Properties

Compound Namebenzyl 2-(4,5-dihydro-1H-imidazol-2-ylamino)propanoate
PubChem CID170212082
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Namebenzyl 2-(4,5-dihydro-1H-imidazol-2-ylamino)propanoate
SMILESCC(NC1=NCCN1)C(=O)OCc1ccccc1
InChIInChI=1S/C13H17N3O2/c1-10(16-13-14-7-8-15-13)12(17)18-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H2,14,15,16)
InChIKeyNXKUBAOGAXQFIT-UHFFFAOYSA-N
XLogP0.67
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4,5-dihydro-1H-imidazol-2-ylamino)-2-phenylacetate
CID 114400162
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CID 69028409
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CID 19853358
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
2-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]propanoic acid
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benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
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CID 106484239

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4,5-dihydro-1H-imidazol-2-ylamino)propanoate?
The IUPAC name of benzyl 2-(4,5-dihydro-1H-imidazol-2-ylamino)propanoate (CID 170212082) is benzyl 2-(4,5-dihydro-1H-imidazol-2-ylamino)propanoate.
What is the SMILES notation for benzyl 2-(4,5-dihydro-1H-imidazol-2-ylamino)propanoate?
The canonical SMILES for benzyl 2-(4,5-dihydro-1H-imidazol-2-ylamino)propanoate is CC(NC1=NCCN1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(4,5-dihydro-1H-imidazol-2-ylamino)propanoate?
The InChIKey is NXKUBAOGAXQFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-10(16-13-14-7-8-15-13)12(17)18-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H2,14,15,16).
What are the key properties of benzyl 2-(4,5-dihydro-1H-imidazol-2-ylamino)propanoate?
benzyl 2-(4,5-dihydro-1H-imidazol-2-ylamino)propanoate has a molecular weight of 247.30 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4,5-dihydro-1H-imidazol-2-ylamino)propanoate is sourced from PubChem (CID 170212082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).