2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(4-methoxy-2,3-dihydro-1H-inden-2-yl)-4-methylpentanamide

C27H36N4O5 — CID 123890136

IUPAC2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(4-methoxy-2,3-dihydro-1H-inden-2-yl)-4-methylpentanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/C(CC(C)C)C(=O)NC2Cc3cccc(OC)c3C2)cc1OC
InChIInChI=1S/C27H36N4O5/c1-16(2)11-21(26(33)29-19-14-18-7-6-8-22(34-3)20(18)15-19)30-27(28)31-25(32)13-17-9-10-23(35-4)24(12-17)36-5/h6-10,12,16,19,21H,11,13-15H2,1-5H3,(H,29,33)(H3,28,30,31,32)
InChIKeyPXAIATUMMJKJCY-UHFFFAOYSA-N
MW496.61 g/mol
LogP2.38
Rot. Bonds10

About 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(4-methoxy-2,3-dihydro-1H-inden-2-yl)-4-methylpentanamide

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(4-methoxy-2,3-dihydro-1H-inden-2-yl)-4-methylpentanamide (PubChem CID 123890136) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(4-methoxy-2,3-dihydro-1H-inden-2-yl)-4-methylpentanamide.

Molecular Properties

Compound Name2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(4-methoxy-2,3-dihydro-1H-inden-2-yl)-4-methylpentanamide
PubChem CID123890136
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Name2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(4-methoxy-2,3-dihydro-1H-inden-2-yl)-4-methylpentanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/C(CC(C)C)C(=O)NC2Cc3cccc(OC)c3C2)cc1OC
InChIInChI=1S/C27H36N4O5/c1-16(2)11-21(26(33)29-19-14-18-7-6-8-22(34-3)20(18)15-19)30-27(28)31-25(32)13-17-9-10-23(35-4)24(12-17)36-5/h6-10,12,16,19,21H,11,13-15H2,1-5H3,(H,29,33)(H3,28,30,31,32)
InChIKeyPXAIATUMMJKJCY-UHFFFAOYSA-N
XLogP2.38
TPSA124.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-cyclobutyl-4-methylpentanamide
CID 90294650
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-methylpentanamide
CID 118583242
methyl 4-[[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoyl]amino]methyl]benzoate
CID 90294447
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]-4-methyl-N-[[3-(4H-triazol-5-yl)phenyl]methyl]pentanamide
CID 158146710
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]-N-[(3,4-dimethoxyphenyl)methyl]-4-methylhexanamide
CID 175066174
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylhexanoic acid
CID 175058709
(1S,3S,4S)-4-[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenylpropanoyl]amino]-3-hydroxycyclohexane-1-carboxylic acid
CID 118576104
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 118586509
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(cyclohexylmethyl)propanamide
CID 90294435
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(cyclohexylmethyl)propanamide
CID 90285844

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(4-methoxy-2,3-dihydro-1H-inden-2-yl)-4-methylpentanamide?
The IUPAC name of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(4-methoxy-2,3-dihydro-1H-inden-2-yl)-4-methylpentanamide (CID 123890136) is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(4-methoxy-2,3-dihydro-1H-inden-2-yl)-4-methylpentanamide.
What is the SMILES notation for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(4-methoxy-2,3-dihydro-1H-inden-2-yl)-4-methylpentanamide?
The canonical SMILES for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(4-methoxy-2,3-dihydro-1H-inden-2-yl)-4-methylpentanamide is COc1ccc(CC(=O)N/C(N)=N/C(CC(C)C)C(=O)NC2Cc3cccc(OC)c3C2)cc1OC.
What is the InChIKey of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(4-methoxy-2,3-dihydro-1H-inden-2-yl)-4-methylpentanamide?
The InChIKey is PXAIATUMMJKJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-16(2)11-21(26(33)29-19-14-18-7-6-8-22(34-3)20(18)15-19)30-27(28)31-25(32)13-17-9-10-23(35-4)24(12-17)36-5/h6-10,12,16,19,21H,11,13-15H2,1-5H3,(H,29,33)(H3,28,30,31,32).
What are the key properties of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(4-methoxy-2,3-dihydro-1H-inden-2-yl)-4-methylpentanamide?
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(4-methoxy-2,3-dihydro-1H-inden-2-yl)-4-methylpentanamide has a molecular weight of 496.61 g/mol, XLogP of 2.38, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(4-methoxy-2,3-dihydro-1H-inden-2-yl)-4-methylpentanamide is sourced from PubChem (CID 123890136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).