N-[2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]furan-2-carboxamide

C28H30N6O4 — CID 3191353

IUPACN-[2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]furan-2-carboxamide
SMILESCOc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc(-n3cnnn3)c(C)c2)c1
InChIInChI=1S/C28H30N6O4/c1-19-16-22(13-14-24(19)33-18-29-31-32-33)34(28(36)25-12-7-15-38-25)26(20-8-6-11-23(17-20)37-2)27(35)30-21-9-4-3-5-10-21/h6-8,11-18,21,26H,3-5,9-10H2,1-2H3,(H,30,35)
InChIKeySJYFYWITQBBJMP-UHFFFAOYSA-N
MW514.59 g/mol
LogP4.41
Rot. Bonds8

About N-[2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]furan-2-carboxamide

N-[2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]furan-2-carboxamide (PubChem CID 3191353) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]furan-2-carboxamide
PubChem CID3191353
Molecular FormulaC28H30N6O4
Molecular Weight514.59 g/mol
Exact Mass514.23
IUPAC NameN-[2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]furan-2-carboxamide
SMILESCOc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc(-n3cnnn3)c(C)c2)c1
InChIInChI=1S/C28H30N6O4/c1-19-16-22(13-14-24(19)33-18-29-31-32-33)34(28(36)25-12-7-15-38-25)26(20-8-6-11-23(17-20)37-2)27(35)30-21-9-4-3-5-10-21/h6-8,11-18,21,26H,3-5,9-10H2,1-2H3,(H,30,35)
InChIKeySJYFYWITQBBJMP-UHFFFAOYSA-N
XLogP4.41
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]furan-2-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]furan-2-carboxamide (CID 3191353) is N-[2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]furan-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]furan-2-carboxamide is COc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc(-n3cnnn3)c(C)c2)c1.
What is the InChIKey of N-[2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]furan-2-carboxamide?
The InChIKey is SJYFYWITQBBJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4/c1-19-16-22(13-14-24(19)33-18-29-31-32-33)34(28(36)25-12-7-15-38-25)26(20-8-6-11-23(17-20)37-2)27(35)30-21-9-4-3-5-10-21/h6-8,11-18,21,26H,3-5,9-10H2,1-2H3,(H,30,35).
What are the key properties of N-[2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]furan-2-carboxamide?
N-[2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]furan-2-carboxamide has a molecular weight of 514.59 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 3191353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).