[4-[[(2R)-3-(1H-imidazol-5-yl)-1-(methoxymethoxy)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium

C16H17N4O4+ — CID 176831144

IUPAC[4-[[(2R)-3-(1H-imidazol-5-yl)-1-(methoxymethoxy)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
SMILESC#[N+]c1ccc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OCOC)cc1
InChIInChI=1S/C16H16N4O4/c1-17-12-5-3-11(4-6-12)15(21)20-14(16(22)24-10-23-2)7-13-8-18-9-19-13/h1,3-6,8-9,14H,7,10H2,2H3,(H-,18,19,20,21)/p+1/t14-/m1/s1
InChIKeyCOJGPUURMBRHEK-CQSZACIVSA-O
MW329.34 g/mol
LogP1.49
Rot. Bonds7

About [4-[[(2R)-3-(1H-imidazol-5-yl)-1-(methoxymethoxy)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium

[4-[[(2R)-3-(1H-imidazol-5-yl)-1-(methoxymethoxy)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium (PubChem CID 176831144) has the molecular formula C16H17N4O4+ and a molecular weight of 329.34 g/mol. Its IUPAC name is [4-[[(2R)-3-(1H-imidazol-5-yl)-1-(methoxymethoxy)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium.

Molecular Properties

Compound Name[4-[[(2R)-3-(1H-imidazol-5-yl)-1-(methoxymethoxy)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
PubChem CID176831144
Molecular FormulaC16H17N4O4+
Molecular Weight329.34 g/mol
Exact Mass329.12
IUPAC Name[4-[[(2R)-3-(1H-imidazol-5-yl)-1-(methoxymethoxy)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
SMILESC#[N+]c1ccc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OCOC)cc1
InChIInChI=1S/C16H16N4O4/c1-17-12-5-3-11(4-6-12)15(21)20-14(16(22)24-10-23-2)7-13-8-18-9-19-13/h1,3-6,8-9,14H,7,10H2,2H3,(H-,18,19,20,21)/p+1/t14-/m1/s1
InChIKeyCOJGPUURMBRHEK-CQSZACIVSA-O
XLogP1.49
TPSA97.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(2R)-3-(1H-imidazol-5-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176831065
[4-[[(2R)-1-butan-2-yloxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176831122
[4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]phenyl]-methylidyneazanium
CID 176831239
[3-hydroxy-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176831009
[3-carboxy-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176830961
(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 697445
[4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,5-dimethoxyphenyl]-methylidyneazanium
CID 176831157
[3-cyclopropyl-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176831017
[2,6-diformyl-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176830999
3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 16778480
[3-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,4-triazin-6-yl]-methylidyneazanium
CID 176831046
butan-2-yl (2R)-2-[(4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831019

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-3-(1H-imidazol-5-yl)-1-(methoxymethoxy)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium?
The IUPAC name of [4-[[(2R)-3-(1H-imidazol-5-yl)-1-(methoxymethoxy)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium (CID 176831144) is [4-[[(2R)-3-(1H-imidazol-5-yl)-1-(methoxymethoxy)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium.
What is the SMILES notation for [4-[[(2R)-3-(1H-imidazol-5-yl)-1-(methoxymethoxy)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium?
The canonical SMILES for [4-[[(2R)-3-(1H-imidazol-5-yl)-1-(methoxymethoxy)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium is C#[N+]c1ccc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OCOC)cc1.
What is the InChIKey of [4-[[(2R)-3-(1H-imidazol-5-yl)-1-(methoxymethoxy)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium?
The InChIKey is COJGPUURMBRHEK-CQSZACIVSA-O. The full InChI is InChI=1S/C16H16N4O4/c1-17-12-5-3-11(4-6-12)15(21)20-14(16(22)24-10-23-2)7-13-8-18-9-19-13/h1,3-6,8-9,14H,7,10H2,2H3,(H-,18,19,20,21)/p+1/t14-/m1/s1.
What are the key properties of [4-[[(2R)-3-(1H-imidazol-5-yl)-1-(methoxymethoxy)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium?
[4-[[(2R)-3-(1H-imidazol-5-yl)-1-(methoxymethoxy)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium has a molecular weight of 329.34 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R)-3-(1H-imidazol-5-yl)-1-(methoxymethoxy)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium is sourced from PubChem (CID 176831144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).