tert-butyl 3-[[10-[[2-(methylamino)ethylamino]methyl]anthracen-9-yl]methylamino]propanoate;2-methylprop-2-enal

C30H41N3O3 — CID 143686145

IUPACtert-butyl 3-[[10-[[2-(methylamino)ethylamino]methyl]anthracen-9-yl]methylamino]propanoate;2-methylprop-2-enal
SMILESC=C(C)C=O.CNCCNCc1c2ccccc2c(CNCCC(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C26H35N3O2.C4H6O/c1-26(2,3)31-25(30)13-14-28-17-23-19-9-5-7-11-21(19)24(18-29-16-15-27-4)22-12-8-6-10-20(22)23;1-4(2)3-5/h5-12,27-29H,13-18H2,1-4H3;3H,1H2,2H3
InChIKeyDOTMQTQHFJPNPP-UHFFFAOYSA-N
MW491.68 g/mol
LogP4.88
Rot. Bonds11

About tert-butyl 3-[[10-[[2-(methylamino)ethylamino]methyl]anthracen-9-yl]methylamino]propanoate;2-methylprop-2-enal

tert-butyl 3-[[10-[[2-(methylamino)ethylamino]methyl]anthracen-9-yl]methylamino]propanoate;2-methylprop-2-enal (PubChem CID 143686145) has the molecular formula C30H41N3O3 and a molecular weight of 491.68 g/mol. Its IUPAC name is tert-butyl 3-[[10-[[2-(methylamino)ethylamino]methyl]anthracen-9-yl]methylamino]propanoate;2-methylprop-2-enal.

Molecular Properties

Compound Nametert-butyl 3-[[10-[[2-(methylamino)ethylamino]methyl]anthracen-9-yl]methylamino]propanoate;2-methylprop-2-enal
PubChem CID143686145
Molecular FormulaC30H41N3O3
Molecular Weight491.68 g/mol
Exact Mass491.31
IUPAC Nametert-butyl 3-[[10-[[2-(methylamino)ethylamino]methyl]anthracen-9-yl]methylamino]propanoate;2-methylprop-2-enal
SMILESC=C(C)C=O.CNCCNCc1c2ccccc2c(CNCCC(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C26H35N3O2.C4H6O/c1-26(2,3)31-25(30)13-14-28-17-23-19-9-5-7-11-21(19)24(18-29-16-15-27-4)22-12-8-6-10-20(22)23;1-4(2)3-5/h5-12,27-29H,13-18H2,1-4H3;3H,1H2,2H3
InChIKeyDOTMQTQHFJPNPP-UHFFFAOYSA-N
XLogP4.88
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[10-[[2-(methylamino)ethylamino]methyl]anthracen-9-yl]methylamino]propanoate;2-methylprop-2-enal with MolForge

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Related Compounds

tert-butyl 3-[[10-[[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]anthracen-9-yl]methylamino]propanoate
CID 22026217
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CID 10776134
tert-butyl 3-(2-phenylsulfanylethylamino)propanoate
CID 103240872
tert-butyl 2-[2-(methylamino)ethylamino]acetate
CID 59921864
tert-butyl 3-(3-methylbut-2-enylamino)propanoate
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CID 19023587
tert-butyl 3-(2-methoxyanilino)propanoate
CID 103231727
tert-butyl 3-(quinolin-8-ylmethylamino)propanoate
CID 103700021
tert-butyl 3-[(2,4,5-trifluorophenyl)methylamino]propanoate
CID 91127597
tert-butyl 3-[(3-ethylthiophen-2-yl)methylamino]propanoate
CID 103259361
tert-butyl 3-[(2-phenylcyclopropyl)amino]propanoate
CID 103244657
tert-butyl 3-(naphthalen-1-ylsulfonylamino)propanoate
CID 3667575

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[10-[[2-(methylamino)ethylamino]methyl]anthracen-9-yl]methylamino]propanoate;2-methylprop-2-enal?
The IUPAC name of tert-butyl 3-[[10-[[2-(methylamino)ethylamino]methyl]anthracen-9-yl]methylamino]propanoate;2-methylprop-2-enal (CID 143686145) is tert-butyl 3-[[10-[[2-(methylamino)ethylamino]methyl]anthracen-9-yl]methylamino]propanoate;2-methylprop-2-enal.
What is the SMILES notation for tert-butyl 3-[[10-[[2-(methylamino)ethylamino]methyl]anthracen-9-yl]methylamino]propanoate;2-methylprop-2-enal?
The canonical SMILES for tert-butyl 3-[[10-[[2-(methylamino)ethylamino]methyl]anthracen-9-yl]methylamino]propanoate;2-methylprop-2-enal is C=C(C)C=O.CNCCNCc1c2ccccc2c(CNCCC(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 3-[[10-[[2-(methylamino)ethylamino]methyl]anthracen-9-yl]methylamino]propanoate;2-methylprop-2-enal?
The InChIKey is DOTMQTQHFJPNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2.C4H6O/c1-26(2,3)31-25(30)13-14-28-17-23-19-9-5-7-11-21(19)24(18-29-16-15-27-4)22-12-8-6-10-20(22)23;1-4(2)3-5/h5-12,27-29H,13-18H2,1-4H3;3H,1H2,2H3.
What are the key properties of tert-butyl 3-[[10-[[2-(methylamino)ethylamino]methyl]anthracen-9-yl]methylamino]propanoate;2-methylprop-2-enal?
tert-butyl 3-[[10-[[2-(methylamino)ethylamino]methyl]anthracen-9-yl]methylamino]propanoate;2-methylprop-2-enal has a molecular weight of 491.68 g/mol, XLogP of 4.88, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[10-[[2-(methylamino)ethylamino]methyl]anthracen-9-yl]methylamino]propanoate;2-methylprop-2-enal is sourced from PubChem (CID 143686145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).