(4-ethoxy-3-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]azanium

C18H30N3O4+ — CID 9494704

IUPAC(4-ethoxy-3-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]azanium
SMILESCCOc1ccc(C[NH+](C)[C@@H](C)C(=O)NC(=O)NC(C)C)cc1OC
InChIInChI=1S/C18H29N3O4/c1-7-25-15-9-8-14(10-16(15)24-6)11-21(5)13(4)17(22)20-18(23)19-12(2)3/h8-10,12-13H,7,11H2,1-6H3,(H2,19,20,22,23)/p+1/t13-/m0/s1
InChIKeyYVLWDCRZETWWJC-ZDUSSCGKSA-O
MW352.46 g/mol
LogP0.73
Rot. Bonds8

About (4-ethoxy-3-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]azanium

(4-ethoxy-3-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]azanium (PubChem CID 9494704) has the molecular formula C18H30N3O4+ and a molecular weight of 352.46 g/mol. Its IUPAC name is (4-ethoxy-3-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]azanium.

Molecular Properties

Compound Name(4-ethoxy-3-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]azanium
PubChem CID9494704
Molecular FormulaC18H30N3O4+
Molecular Weight352.46 g/mol
Exact Mass352.22
IUPAC Name(4-ethoxy-3-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]azanium
SMILESCCOc1ccc(C[NH+](C)[C@@H](C)C(=O)NC(=O)NC(C)C)cc1OC
InChIInChI=1S/C18H29N3O4/c1-7-25-15-9-8-14(10-16(15)24-6)11-21(5)13(4)17(22)20-18(23)19-12(2)3/h8-10,12-13H,7,11H2,1-6H3,(H2,19,20,22,23)/p+1/t13-/m0/s1
InChIKeyYVLWDCRZETWWJC-ZDUSSCGKSA-O
XLogP0.73
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 9494600
(2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(propan-2-ylcarbamoyl)propanamide
CID 9494705
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-methylazanium
CID 8694030
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-methylazanium
CID 8774013
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-methylazanium
CID 8694028
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8798946
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methylamino]-N-methylpropanamide
CID 75494674
(6-methoxynaphthalen-2-yl)methyl-methyl-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium
CID 8925295
2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium
CID 8583864
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2657581
(3,4-dimethoxyphenyl)methyl-[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl]-methylazanium
CID 8844790
N-[(2R)-1-[(4-ethoxy-3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]cyclopentanecarboxamide
CID 94456240

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-3-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]azanium?
The IUPAC name of (4-ethoxy-3-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]azanium (CID 9494704) is (4-ethoxy-3-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]azanium.
What is the SMILES notation for (4-ethoxy-3-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]azanium?
The canonical SMILES for (4-ethoxy-3-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]azanium is CCOc1ccc(C[NH+](C)[C@@H](C)C(=O)NC(=O)NC(C)C)cc1OC.
What is the InChIKey of (4-ethoxy-3-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]azanium?
The InChIKey is YVLWDCRZETWWJC-ZDUSSCGKSA-O. The full InChI is InChI=1S/C18H29N3O4/c1-7-25-15-9-8-14(10-16(15)24-6)11-21(5)13(4)17(22)20-18(23)19-12(2)3/h8-10,12-13H,7,11H2,1-6H3,(H2,19,20,22,23)/p+1/t13-/m0/s1.
What are the key properties of (4-ethoxy-3-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]azanium?
(4-ethoxy-3-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]azanium has a molecular weight of 352.46 g/mol, XLogP of 0.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-3-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]azanium is sourced from PubChem (CID 9494704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).