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

C18H21N4O3+ — CID 176831122

IUPAC[4-[[(2R)-1-butan-2-yloxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
SMILESC#[N+]c1ccc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC(C)CC)cc1
InChIInChI=1S/C18H20N4O3/c1-4-12(2)25-18(24)16(9-15-10-20-11-21-15)22-17(23)13-5-7-14(19-3)8-6-13/h3,5-8,10-12,16H,4,9H2,1-2H3,(H-,20,21,22,23)/p+1/t12?,16-/m1/s1
InChIKeyNOXIKMRTHIFQQH-PVQCJRHBSA-O
MW341.39 g/mol
LogP2.69
Rot. Bonds7

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

[4-[[(2R)-1-butan-2-yloxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium (PubChem CID 176831122) has the molecular formula C18H21N4O3+ and a molecular weight of 341.39 g/mol. Its IUPAC name is [4-[[(2R)-1-butan-2-yloxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium.

Molecular Properties

Compound Name[4-[[(2R)-1-butan-2-yloxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
PubChem CID176831122
Molecular FormulaC18H21N4O3+
Molecular Weight341.39 g/mol
Exact Mass341.16
IUPAC Name[4-[[(2R)-1-butan-2-yloxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
SMILESC#[N+]c1ccc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC(C)CC)cc1
InChIInChI=1S/C18H20N4O3/c1-4-12(2)25-18(24)16(9-15-10-20-11-21-15)22-17(23)13-5-7-14(19-3)8-6-13/h3,5-8,10-12,16H,4,9H2,1-2H3,(H-,20,21,22,23)/p+1/t12?,16-/m1/s1
InChIKeyNOXIKMRTHIFQQH-PVQCJRHBSA-O
XLogP2.69
TPSA88.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

butan-2-yl (2R)-2-[(4-ethynylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831019
[4-[[(2R)-3-(1H-imidazol-5-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176831065
[4-[[(2R)-3-(1H-imidazol-5-yl)-1-(methoxymethoxy)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176831144
[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
3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 16778480
[2,6-diformyl-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176830999
2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 43184154

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-1-butan-2-yloxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium?
The IUPAC name of [4-[[(2R)-1-butan-2-yloxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium (CID 176831122) is [4-[[(2R)-1-butan-2-yloxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium.
What is the SMILES notation for [4-[[(2R)-1-butan-2-yloxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium?
The canonical SMILES for [4-[[(2R)-1-butan-2-yloxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium is C#[N+]c1ccc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC(C)CC)cc1.
What is the InChIKey of [4-[[(2R)-1-butan-2-yloxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium?
The InChIKey is NOXIKMRTHIFQQH-PVQCJRHBSA-O. The full InChI is InChI=1S/C18H20N4O3/c1-4-12(2)25-18(24)16(9-15-10-20-11-21-15)22-17(23)13-5-7-14(19-3)8-6-13/h3,5-8,10-12,16H,4,9H2,1-2H3,(H-,20,21,22,23)/p+1/t12?,16-/m1/s1.
What are the key properties of [4-[[(2R)-1-butan-2-yloxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium?
[4-[[(2R)-1-butan-2-yloxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium has a molecular weight of 341.39 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R)-1-butan-2-yloxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium is sourced from PubChem (CID 176831122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).