1-(methylamino)ethyl 3-[[(Z)-3-[[3-(1H-imidazol-2-yl)benzoyl]-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate

C29H36N8O2 — CID 137256974

IUPAC1-(methylamino)ethyl 3-[[(Z)-3-[[3-(1H-imidazol-2-yl)benzoyl]-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate
SMILES[H]/N=C(\OC(C)NC)c1cccc(N/C=C\C(=N/[H])N(C(=O)c2cccc(-c3ncc[nH]3)c2)C2CCN(C)CC2)c1
InChIInChI=1S/C29H36N8O2/c1-20(32-2)39-27(31)21-6-5-9-24(19-21)33-13-10-26(30)37(25-11-16-36(3)17-12-25)29(38)23-8-4-7-22(18-23)28-34-14-15-35-28/h4-10,13-15,18-20,25,30-33H,11-12,16-17H2,1-3H3,(H,34,35)/b13-10-,30-26+,31-27-
InChIKeyUXUFLUMPHLNWOA-IUOBNHFPSA-N
MW528.66 g/mol
LogP4.12
Rot. Bonds9

About 1-(methylamino)ethyl 3-[[(Z)-3-[[3-(1H-imidazol-2-yl)benzoyl]-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate

1-(methylamino)ethyl 3-[[(Z)-3-[[3-(1H-imidazol-2-yl)benzoyl]-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate (PubChem CID 137256974) has the molecular formula C29H36N8O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is 1-(methylamino)ethyl 3-[[(Z)-3-[[3-(1H-imidazol-2-yl)benzoyl]-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate.

Molecular Properties

Compound Name1-(methylamino)ethyl 3-[[(Z)-3-[[3-(1H-imidazol-2-yl)benzoyl]-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate
PubChem CID137256974
Molecular FormulaC29H36N8O2
Molecular Weight528.66 g/mol
Exact Mass528.30
IUPAC Name1-(methylamino)ethyl 3-[[(Z)-3-[[3-(1H-imidazol-2-yl)benzoyl]-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate
SMILES[H]/N=C(\OC(C)NC)c1cccc(N/C=C\C(=N/[H])N(C(=O)c2cccc(-c3ncc[nH]3)c2)C2CCN(C)CC2)c1
InChIInChI=1S/C29H36N8O2/c1-20(32-2)39-27(31)21-6-5-9-24(19-21)33-13-10-26(30)37(25-11-16-36(3)17-12-25)29(38)23-8-4-7-22(18-23)28-34-14-15-35-28/h4-10,13-15,18-20,25,30-33H,11-12,16-17H2,1-3H3,(H,34,35)/b13-10-,30-26+,31-27-
InChIKeyUXUFLUMPHLNWOA-IUOBNHFPSA-N
XLogP4.12
TPSA133.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 54.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)ethyl 3-[[(Z)-3-[[3-(1H-imidazol-2-yl)benzoyl]-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate?
The IUPAC name of 1-(methylamino)ethyl 3-[[(Z)-3-[[3-(1H-imidazol-2-yl)benzoyl]-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate (CID 137256974) is 1-(methylamino)ethyl 3-[[(Z)-3-[[3-(1H-imidazol-2-yl)benzoyl]-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate.
What is the SMILES notation for 1-(methylamino)ethyl 3-[[(Z)-3-[[3-(1H-imidazol-2-yl)benzoyl]-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate?
The canonical SMILES for 1-(methylamino)ethyl 3-[[(Z)-3-[[3-(1H-imidazol-2-yl)benzoyl]-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate is [H]/N=C(\OC(C)NC)c1cccc(N/C=C\C(=N/[H])N(C(=O)c2cccc(-c3ncc[nH]3)c2)C2CCN(C)CC2)c1.
What is the InChIKey of 1-(methylamino)ethyl 3-[[(Z)-3-[[3-(1H-imidazol-2-yl)benzoyl]-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate?
The InChIKey is UXUFLUMPHLNWOA-IUOBNHFPSA-N. The full InChI is InChI=1S/C29H36N8O2/c1-20(32-2)39-27(31)21-6-5-9-24(19-21)33-13-10-26(30)37(25-11-16-36(3)17-12-25)29(38)23-8-4-7-22(18-23)28-34-14-15-35-28/h4-10,13-15,18-20,25,30-33H,11-12,16-17H2,1-3H3,(H,34,35)/b13-10-,30-26+,31-27-.
What are the key properties of 1-(methylamino)ethyl 3-[[(Z)-3-[[3-(1H-imidazol-2-yl)benzoyl]-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate?
1-(methylamino)ethyl 3-[[(Z)-3-[[3-(1H-imidazol-2-yl)benzoyl]-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate has a molecular weight of 528.66 g/mol, XLogP of 4.12, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)ethyl 3-[[(Z)-3-[[3-(1H-imidazol-2-yl)benzoyl]-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate is sourced from PubChem (CID 137256974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).