butyl 2-[7-[[4-[(E)-morpholin-4-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

C28H35N3O4 — CID 19698198

IUPACbutyl 2-[7-[[4-[(E)-morpholin-4-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESCCCCOC(=O)CC1CCc2ccc(C(=O)Nc3ccc(/C=N/N4CCOCC4)cc3)cc2C1
InChIInChI=1S/C28H35N3O4/c1-2-3-14-35-27(32)18-22-4-7-23-8-9-24(19-25(23)17-22)28(33)30-26-10-5-21(6-11-26)20-29-31-12-15-34-16-13-31/h5-6,8-11,19-20,22H,2-4,7,12-18H2,1H3,(H,30,33)/b29-20+
InChIKeyZWMXIFFIJZFGNH-ZTKZIYFRSA-N
MW477.61 g/mol
LogP4.44
Rot. Bonds9

About butyl 2-[7-[[4-[(E)-morpholin-4-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

butyl 2-[7-[[4-[(E)-morpholin-4-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (PubChem CID 19698198) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is butyl 2-[7-[[4-[(E)-morpholin-4-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[7-[[4-[(E)-morpholin-4-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
PubChem CID19698198
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Namebutyl 2-[7-[[4-[(E)-morpholin-4-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESCCCCOC(=O)CC1CCc2ccc(C(=O)Nc3ccc(/C=N/N4CCOCC4)cc3)cc2C1
InChIInChI=1S/C28H35N3O4/c1-2-3-14-35-27(32)18-22-4-7-23-8-9-24(19-25(23)17-22)28(33)30-26-10-5-21(6-11-26)20-29-31-12-15-34-16-13-31/h5-6,8-11,19-20,22H,2-4,7,12-18H2,1H3,(H,30,33)/b29-20+
InChIKeyZWMXIFFIJZFGNH-ZTKZIYFRSA-N
XLogP4.44
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[7-[[4-[(E)-piperidin-1-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 19697966
ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70075149
ethyl 2-[7-[[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70091164
2-[7-[[4-(morpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70076685
octyl 2-[6-[[4-(thiomorpholin-4-yliminomethyl)phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70077922
octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70078464
heptyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70075192
heptyl 2-[6-[[4-[(E)-morpholin-4-yliminomethyl]benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 19697921
butyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 70078188
propyl 2-[6-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70074754
2-hydroxyethyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 70076378
butyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 70078256

Frequently Asked Questions

What is the IUPAC name of butyl 2-[7-[[4-[(E)-morpholin-4-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The IUPAC name of butyl 2-[7-[[4-[(E)-morpholin-4-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (CID 19698198) is butyl 2-[7-[[4-[(E)-morpholin-4-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.
What is the SMILES notation for butyl 2-[7-[[4-[(E)-morpholin-4-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The canonical SMILES for butyl 2-[7-[[4-[(E)-morpholin-4-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is CCCCOC(=O)CC1CCc2ccc(C(=O)Nc3ccc(/C=N/N4CCOCC4)cc3)cc2C1.
What is the InChIKey of butyl 2-[7-[[4-[(E)-morpholin-4-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The InChIKey is ZWMXIFFIJZFGNH-ZTKZIYFRSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-2-3-14-35-27(32)18-22-4-7-23-8-9-24(19-25(23)17-22)28(33)30-26-10-5-21(6-11-26)20-29-31-12-15-34-16-13-31/h5-6,8-11,19-20,22H,2-4,7,12-18H2,1H3,(H,30,33)/b29-20+.
What are the key properties of butyl 2-[7-[[4-[(E)-morpholin-4-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
butyl 2-[7-[[4-[(E)-morpholin-4-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate has a molecular weight of 477.61 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[7-[[4-[(E)-morpholin-4-yliminomethyl]phenyl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is sourced from PubChem (CID 19698198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).