2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylhexanoic acid

C18H27N3O5 — CID 175058709

IUPAC2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylhexanoic acid
SMILESCCC(C)CC(/N=C(\N)NC(=O)Cc1ccc(OC)c(OC)c1)C(=O)O
InChIInChI=1S/C18H27N3O5/c1-5-11(2)8-13(17(23)24)20-18(19)21-16(22)10-12-6-7-14(25-3)15(9-12)26-4/h6-7,9,11,13H,5,8,10H2,1-4H3,(H,23,24)(H3,19,20,21,22)
InChIKeyQWTQNMTYIREIEU-UHFFFAOYSA-N
MW365.43 g/mol
LogP1.57
Rot. Bonds9

About 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylhexanoic acid

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylhexanoic acid (PubChem CID 175058709) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylhexanoic acid.

Molecular Properties

Compound Name2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylhexanoic acid
PubChem CID175058709
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylhexanoic acid
SMILESCCC(C)CC(/N=C(\N)NC(=O)Cc1ccc(OC)c(OC)c1)C(=O)O
InChIInChI=1S/C18H27N3O5/c1-5-11(2)8-13(17(23)24)20-18(19)21-16(22)10-12-6-7-14(25-3)15(9-12)26-4/h6-7,9,11,13H,5,8,10H2,1-4H3,(H,23,24)(H3,19,20,21,22)
InChIKeyQWTQNMTYIREIEU-UHFFFAOYSA-N
XLogP1.57
TPSA123.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-4-methylhexanamide
CID 175066174
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclopropylmethyl)-4-methylhexanamide
CID 175058706
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-(2-methylbutyl)pentanamide
CID 123582640
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylbutyl)-3-phenylpropanamide
CID 90294427
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-cyclobutyl-4-methylpentanamide
CID 90294650
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 118586509
methyl 4-[[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoyl]amino]methyl]benzoate
CID 90294447
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-butan-2-yl-3-cyclohexylpropanamide
CID 90294648
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoic acid;[3-(1,2,4-triazol-1-yl)phenyl]methanamine
CID 175064493
2-(3,4-dimethoxyphenyl)-N-[N'-[(2R,3R)-3-methylpentan-2-yl]carbamimidoyl]acetamide;(4-fluoro-3-methoxyphenyl)methylcarbamic acid
CID 90285499
2-(3,4-dimethoxyphenyl)-N-[N'-[(3R,4R)-3,8-dimethyl-5-oxononan-4-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid
CID 159922179
2-(3,4-dimethoxyphenyl)-N-[N'-[(2R)-4-methylpentan-2-yl]carbamimidoyl]acetamide;(4-fluoro-3-methoxyphenyl)methylcarbamic acid
CID 90285847

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylhexanoic acid?
The IUPAC name of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylhexanoic acid (CID 175058709) is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylhexanoic acid.
What is the SMILES notation for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylhexanoic acid?
The canonical SMILES for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylhexanoic acid is CCC(C)CC(/N=C(\N)NC(=O)Cc1ccc(OC)c(OC)c1)C(=O)O.
What is the InChIKey of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylhexanoic acid?
The InChIKey is QWTQNMTYIREIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-5-11(2)8-13(17(23)24)20-18(19)21-16(22)10-12-6-7-14(25-3)15(9-12)26-4/h6-7,9,11,13H,5,8,10H2,1-4H3,(H,23,24)(H3,19,20,21,22).
What are the key properties of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylhexanoic acid?
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylhexanoic acid has a molecular weight of 365.43 g/mol, XLogP of 1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylhexanoic acid is sourced from PubChem (CID 175058709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).