butyl 2-[2-amino-6-[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]-3,4-dihydro-2H-chromen-3-yl]acetate

C28H36N4O4 — CID 70072231

IUPACbutyl 2-[2-amino-6-[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]-3,4-dihydro-2H-chromen-3-yl]acetate
SMILESCCCCOC(=O)CC1Cc2cc(C(=O)c3ccc(C=NN4CCN(C)CC4)cc3)ccc2OC1N
InChIInChI=1S/C28H36N4O4/c1-3-4-15-35-26(33)18-24-17-23-16-22(9-10-25(23)36-28(24)29)27(34)21-7-5-20(6-8-21)19-30-32-13-11-31(2)12-14-32/h5-10,16,19,24,28H,3-4,11-15,17-18,29H2,1-2H3
InChIKeyKJPIJLVLAMTKLH-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.07
Rot. Bonds9

About butyl 2-[2-amino-6-[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]-3,4-dihydro-2H-chromen-3-yl]acetate

butyl 2-[2-amino-6-[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]-3,4-dihydro-2H-chromen-3-yl]acetate (PubChem CID 70072231) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is butyl 2-[2-amino-6-[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]-3,4-dihydro-2H-chromen-3-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[2-amino-6-[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]-3,4-dihydro-2H-chromen-3-yl]acetate
PubChem CID70072231
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Namebutyl 2-[2-amino-6-[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]-3,4-dihydro-2H-chromen-3-yl]acetate
SMILESCCCCOC(=O)CC1Cc2cc(C(=O)c3ccc(C=NN4CCN(C)CC4)cc3)ccc2OC1N
InChIInChI=1S/C28H36N4O4/c1-3-4-15-35-26(33)18-24-17-23-16-22(9-10-25(23)36-28(24)29)27(34)21-7-5-20(6-8-21)19-30-32-13-11-31(2)12-14-32/h5-10,16,19,24,28H,3-4,11-15,17-18,29H2,1-2H3
InChIKeyKJPIJLVLAMTKLH-UHFFFAOYSA-N
XLogP3.07
TPSA97.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70076983
heptyl 2-[6-[[4-[(E)-morpholin-4-yliminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 19697921
2-hydroxyethyl 2-[1-amino-6-[4-(piperidin-1-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70051199
butyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70078256
butyl 2-[7-[[4-[(E)-morpholin-4-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 19698198
2-methoxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70055205
butyl 2-[7-[[4-[(E)-piperidin-1-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 19697966
propyl 2-[6-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70074754
2-hydroxyethyl 2-[1-amino-7-[4-(thiomorpholin-4-yliminomethyl)benzoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70055518
heptyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70075192
ethyl 2-[7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70091164
octyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70077922

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-amino-6-[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]-3,4-dihydro-2H-chromen-3-yl]acetate?
The IUPAC name of butyl 2-[2-amino-6-[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]-3,4-dihydro-2H-chromen-3-yl]acetate (CID 70072231) is butyl 2-[2-amino-6-[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]-3,4-dihydro-2H-chromen-3-yl]acetate.
What is the SMILES notation for butyl 2-[2-amino-6-[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]-3,4-dihydro-2H-chromen-3-yl]acetate?
The canonical SMILES for butyl 2-[2-amino-6-[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]-3,4-dihydro-2H-chromen-3-yl]acetate is CCCCOC(=O)CC1Cc2cc(C(=O)c3ccc(C=NN4CCN(C)CC4)cc3)ccc2OC1N.
What is the InChIKey of butyl 2-[2-amino-6-[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]-3,4-dihydro-2H-chromen-3-yl]acetate?
The InChIKey is KJPIJLVLAMTKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-3-4-15-35-26(33)18-24-17-23-16-22(9-10-25(23)36-28(24)29)27(34)21-7-5-20(6-8-21)19-30-32-13-11-31(2)12-14-32/h5-10,16,19,24,28H,3-4,11-15,17-18,29H2,1-2H3.
What are the key properties of butyl 2-[2-amino-6-[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]-3,4-dihydro-2H-chromen-3-yl]acetate?
butyl 2-[2-amino-6-[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]-3,4-dihydro-2H-chromen-3-yl]acetate has a molecular weight of 492.62 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-amino-6-[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]-3,4-dihydro-2H-chromen-3-yl]acetate is sourced from PubChem (CID 70072231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).