(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-cyclobutyl-4-methylpentanamide

C21H32N4O4 — CID 90294650

IUPAC(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-cyclobutyl-4-methylpentanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](CC(C)C)C(=O)NC2CCC2)cc1OC
InChIInChI=1S/C21H32N4O4/c1-13(2)10-16(20(27)23-15-6-5-7-15)24-21(22)25-19(26)12-14-8-9-17(28-3)18(11-14)29-4/h8-9,11,13,15-16H,5-7,10,12H2,1-4H3,(H,23,27)(H3,22,24,25,26)/t16-/m1/s1
InChIKeyDSJRROXVRHWOAH-MRXNPFEDSA-N
MW404.51 g/mol
LogP1.76
Rot. Bonds9

About (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-cyclobutyl-4-methylpentanamide

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-cyclobutyl-4-methylpentanamide (PubChem CID 90294650) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-cyclobutyl-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-cyclobutyl-4-methylpentanamide
PubChem CID90294650
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-cyclobutyl-4-methylpentanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](CC(C)C)C(=O)NC2CCC2)cc1OC
InChIInChI=1S/C21H32N4O4/c1-13(2)10-16(20(27)23-15-6-5-7-15)24-21(22)25-19(26)12-14-8-9-17(28-3)18(11-14)29-4/h8-9,11,13,15-16H,5-7,10,12H2,1-4H3,(H,23,27)(H3,22,24,25,26)/t16-/m1/s1
InChIKeyDSJRROXVRHWOAH-MRXNPFEDSA-N
XLogP1.76
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 51.76
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'}

Analyze (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-cyclobutyl-4-methylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(4-methoxy-2,3-dihydro-1H-inden-2-yl)-4-methylpentanamide
CID 123890136
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-methylpentanamide
CID 118583242
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methyl-N-(2-methylbutyl)pentanamide
CID 123582640
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]-N-(cyclopropylmethyl)-4-methylhexanamide
CID 175058706
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
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-4-methylhexanamide
CID 175066174
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-butan-2-yl-3-cyclohexylpropanamide
CID 90294648
N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide
CID 720355
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylhexanoic acid
CID 175058709
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide
CID 175064485

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-cyclobutyl-4-methylpentanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-cyclobutyl-4-methylpentanamide (CID 90294650) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-cyclobutyl-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-cyclobutyl-4-methylpentanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-cyclobutyl-4-methylpentanamide is COc1ccc(CC(=O)N/C(N)=N/[C@H](CC(C)C)C(=O)NC2CCC2)cc1OC.
What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-cyclobutyl-4-methylpentanamide?
The InChIKey is DSJRROXVRHWOAH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-13(2)10-16(20(27)23-15-6-5-7-15)24-21(22)25-19(26)12-14-8-9-17(28-3)18(11-14)29-4/h8-9,11,13,15-16H,5-7,10,12H2,1-4H3,(H,23,27)(H3,22,24,25,26)/t16-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-cyclobutyl-4-methylpentanamide?
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-cyclobutyl-4-methylpentanamide has a molecular weight of 404.51 g/mol, XLogP of 1.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-cyclobutyl-4-methylpentanamide is sourced from PubChem (CID 90294650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).