ethyl 2-[[4-[[amino-[(Z)-2-amino-3-(4-methylanilino)prop-1-enyl]amino]methyl]phenyl]carbamoyl]-4-methylpentanoate

C26H37N5O3 — CID 169172188

IUPACethyl 2-[[4-[[amino-[(Z)-2-amino-3-(4-methylanilino)prop-1-enyl]amino]methyl]phenyl]carbamoyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)C(=O)Nc1ccc(CN(N)/C=C(\N)CNc2ccc(C)cc2)cc1
InChIInChI=1S/C26H37N5O3/c1-5-34-26(33)24(14-18(2)3)25(32)30-23-12-8-20(9-13-23)16-31(28)17-21(27)15-29-22-10-6-19(4)7-11-22/h6-13,17-18,24,29H,5,14-16,27-28H2,1-4H3,(H,30,32)/b21-17-
InChIKeyHZDUNJQRHXVLAD-FXBPSFAMSA-N
MW467.61 g/mol
LogP3.75
Rot. Bonds12

About ethyl 2-[[4-[[amino-[(Z)-2-amino-3-(4-methylanilino)prop-1-enyl]amino]methyl]phenyl]carbamoyl]-4-methylpentanoate

ethyl 2-[[4-[[amino-[(Z)-2-amino-3-(4-methylanilino)prop-1-enyl]amino]methyl]phenyl]carbamoyl]-4-methylpentanoate (PubChem CID 169172188) has the molecular formula C26H37N5O3 and a molecular weight of 467.61 g/mol. Its IUPAC name is ethyl 2-[[4-[[amino-[(Z)-2-amino-3-(4-methylanilino)prop-1-enyl]amino]methyl]phenyl]carbamoyl]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[[amino-[(Z)-2-amino-3-(4-methylanilino)prop-1-enyl]amino]methyl]phenyl]carbamoyl]-4-methylpentanoate
PubChem CID169172188
Molecular FormulaC26H37N5O3
Molecular Weight467.61 g/mol
Exact Mass467.29
IUPAC Nameethyl 2-[[4-[[amino-[(Z)-2-amino-3-(4-methylanilino)prop-1-enyl]amino]methyl]phenyl]carbamoyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)C(=O)Nc1ccc(CN(N)/C=C(\N)CNc2ccc(C)cc2)cc1
InChIInChI=1S/C26H37N5O3/c1-5-34-26(33)24(14-18(2)3)25(32)30-23-12-8-20(9-13-23)16-31(28)17-21(27)15-29-22-10-6-19(4)7-11-22/h6-13,17-18,24,29H,5,14-16,27-28H2,1-4H3,(H,30,32)/b21-17-
InChIKeyHZDUNJQRHXVLAD-FXBPSFAMSA-N
XLogP3.75
TPSA122.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[[4-[[amino-[(Z)-2-amino-3-(4-methylanilino)prop-1-enyl]amino]methyl]phenyl]carbamoyl]-4-methylpentanoate 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

N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide
CID 169172039
ethyl 2-[[4-(aminomethyl)phenyl]carbamoyl]-4-methylpentanoate;hydrochloride
CID 174057394
N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-2-benzyl-N'-hydroxypropanediamide;ethane;4-methylbenzenethiol
CID 169172153
2,4-dimethyl-N-(4-methylphenyl)pentanamide
CID 170275837
diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate
CID 135030041
(2S)-2-(carbamoylamino)-4-methyl-N-(4-methylphenyl)pentanamide
CID 7910463
ethyl 2-[[4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]phenyl]carbamoyl]-4-methylpentanoate
CID 169172063
2-ethyl-N-[4-[(4-methylphenyl)methylamino]phenyl]butanamide
CID 112982147
ethyl 4-methyl-2-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]pentanoate
CID 169172040
2,4-diacetyl-N,N'-bis(4-methylphenyl)pentanediamide
CID 4227620
(2S)-2-amino-N-[4-[(dimethylamino)methyl]phenyl]propanamide
CID 61146186
2-[4-(2,4-dimethylpentylamino)phenyl]acetamide
CID 114200586

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[amino-[(Z)-2-amino-3-(4-methylanilino)prop-1-enyl]amino]methyl]phenyl]carbamoyl]-4-methylpentanoate?
The IUPAC name of ethyl 2-[[4-[[amino-[(Z)-2-amino-3-(4-methylanilino)prop-1-enyl]amino]methyl]phenyl]carbamoyl]-4-methylpentanoate (CID 169172188) is ethyl 2-[[4-[[amino-[(Z)-2-amino-3-(4-methylanilino)prop-1-enyl]amino]methyl]phenyl]carbamoyl]-4-methylpentanoate.
What is the SMILES notation for ethyl 2-[[4-[[amino-[(Z)-2-amino-3-(4-methylanilino)prop-1-enyl]amino]methyl]phenyl]carbamoyl]-4-methylpentanoate?
The canonical SMILES for ethyl 2-[[4-[[amino-[(Z)-2-amino-3-(4-methylanilino)prop-1-enyl]amino]methyl]phenyl]carbamoyl]-4-methylpentanoate is CCOC(=O)C(CC(C)C)C(=O)Nc1ccc(CN(N)/C=C(\N)CNc2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 2-[[4-[[amino-[(Z)-2-amino-3-(4-methylanilino)prop-1-enyl]amino]methyl]phenyl]carbamoyl]-4-methylpentanoate?
The InChIKey is HZDUNJQRHXVLAD-FXBPSFAMSA-N. The full InChI is InChI=1S/C26H37N5O3/c1-5-34-26(33)24(14-18(2)3)25(32)30-23-12-8-20(9-13-23)16-31(28)17-21(27)15-29-22-10-6-19(4)7-11-22/h6-13,17-18,24,29H,5,14-16,27-28H2,1-4H3,(H,30,32)/b21-17-.
What are the key properties of ethyl 2-[[4-[[amino-[(Z)-2-amino-3-(4-methylanilino)prop-1-enyl]amino]methyl]phenyl]carbamoyl]-4-methylpentanoate?
ethyl 2-[[4-[[amino-[(Z)-2-amino-3-(4-methylanilino)prop-1-enyl]amino]methyl]phenyl]carbamoyl]-4-methylpentanoate has a molecular weight of 467.61 g/mol, XLogP of 3.75, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[amino-[(Z)-2-amino-3-(4-methylanilino)prop-1-enyl]amino]methyl]phenyl]carbamoyl]-4-methylpentanoate is sourced from PubChem (CID 169172188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).