3-[2-[3-[(Z)-1-amino-2-[amino(prop-2-enyl)amino]ethenyl]phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide

C26H42N4O4 — CID 143914480

IUPAC3-[2-[3-[(Z)-1-amino-2-[amino(prop-2-enyl)amino]ethenyl]phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide
SMILESC=CCN(N)/C=C(\N)c1cccc(CCOCCC(=O)N(CC(OC)OC)C2CCCCC2)c1
InChIInChI=1S/C26H42N4O4/c1-4-15-29(28)19-24(27)22-10-8-9-21(18-22)13-16-34-17-14-25(31)30(20-26(32-2)33-3)23-11-6-5-7-12-23/h4,8-10,18-19,23,26H,1,5-7,11-17,20,27-28H2,2-3H3/b24-19-
InChIKeyQBUZVUKNFDFGPL-CLCOLTQESA-N
MW474.65 g/mol
LogP3.03
Rot. Bonds15

About 3-[2-[3-[(Z)-1-amino-2-[amino(prop-2-enyl)amino]ethenyl]phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide

3-[2-[3-[(Z)-1-amino-2-[amino(prop-2-enyl)amino]ethenyl]phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide (PubChem CID 143914480) has the molecular formula C26H42N4O4 and a molecular weight of 474.65 g/mol. Its IUPAC name is 3-[2-[3-[(Z)-1-amino-2-[amino(prop-2-enyl)amino]ethenyl]phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide.

Molecular Properties

Compound Name3-[2-[3-[(Z)-1-amino-2-[amino(prop-2-enyl)amino]ethenyl]phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide
PubChem CID143914480
Molecular FormulaC26H42N4O4
Molecular Weight474.65 g/mol
Exact Mass474.32
IUPAC Name3-[2-[3-[(Z)-1-amino-2-[amino(prop-2-enyl)amino]ethenyl]phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide
SMILESC=CCN(N)/C=C(\N)c1cccc(CCOCCC(=O)N(CC(OC)OC)C2CCCCC2)c1
InChIInChI=1S/C26H42N4O4/c1-4-15-29(28)19-24(27)22-10-8-9-21(18-22)13-16-34-17-14-25(31)30(20-26(32-2)33-3)23-11-6-5-7-12-23/h4,8-10,18-19,23,26H,1,5-7,11-17,20,27-28H2,2-3H3/b24-19-
InChIKeyQBUZVUKNFDFGPL-CLCOLTQESA-N
XLogP3.03
TPSA103.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(Z)-1-amino-2-[amino(prop-2-enyl)amino]ethenyl]phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide?
The IUPAC name of 3-[2-[3-[(Z)-1-amino-2-[amino(prop-2-enyl)amino]ethenyl]phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide (CID 143914480) is 3-[2-[3-[(Z)-1-amino-2-[amino(prop-2-enyl)amino]ethenyl]phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide.
What is the SMILES notation for 3-[2-[3-[(Z)-1-amino-2-[amino(prop-2-enyl)amino]ethenyl]phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide?
The canonical SMILES for 3-[2-[3-[(Z)-1-amino-2-[amino(prop-2-enyl)amino]ethenyl]phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide is C=CCN(N)/C=C(\N)c1cccc(CCOCCC(=O)N(CC(OC)OC)C2CCCCC2)c1.
What is the InChIKey of 3-[2-[3-[(Z)-1-amino-2-[amino(prop-2-enyl)amino]ethenyl]phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide?
The InChIKey is QBUZVUKNFDFGPL-CLCOLTQESA-N. The full InChI is InChI=1S/C26H42N4O4/c1-4-15-29(28)19-24(27)22-10-8-9-21(18-22)13-16-34-17-14-25(31)30(20-26(32-2)33-3)23-11-6-5-7-12-23/h4,8-10,18-19,23,26H,1,5-7,11-17,20,27-28H2,2-3H3/b24-19-.
What are the key properties of 3-[2-[3-[(Z)-1-amino-2-[amino(prop-2-enyl)amino]ethenyl]phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide?
3-[2-[3-[(Z)-1-amino-2-[amino(prop-2-enyl)amino]ethenyl]phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide has a molecular weight of 474.65 g/mol, XLogP of 3.03, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(Z)-1-amino-2-[amino(prop-2-enyl)amino]ethenyl]phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide is sourced from PubChem (CID 143914480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).