N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide

C22H23N5O2 — CID 2210558

IUPACN-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccco4)cc3n2)cc1
InChIInChI=1S/C22H23N5O2/c1-4-26(5-2)16-8-10-17(11-9-16)27-24-19-13-15(3)18(14-20(19)25-27)23-22(28)21-7-6-12-29-21/h6-14H,4-5H2,1-3H3,(H,23,28)
InChIKeyPELCNGWAYFMHJO-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.42
Rot. Bonds6

About N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide

N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide (PubChem CID 2210558) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide
PubChem CID2210558
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC NameN-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccco4)cc3n2)cc1
InChIInChI=1S/C22H23N5O2/c1-4-26(5-2)16-8-10-17(11-9-16)27-24-19-13-15(3)18(14-20(19)25-27)23-22(28)21-7-6-12-29-21/h6-14H,4-5H2,1-3H3,(H,23,28)
InChIKeyPELCNGWAYFMHJO-UHFFFAOYSA-N
XLogP4.42
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide?
The IUPAC name of N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide (CID 2210558) is N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide?
The canonical SMILES for N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide is CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccco4)cc3n2)cc1.
What is the InChIKey of N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide?
The InChIKey is PELCNGWAYFMHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-4-26(5-2)16-8-10-17(11-9-16)27-24-19-13-15(3)18(14-20(19)25-27)23-22(28)21-7-6-12-29-21/h6-14H,4-5H2,1-3H3,(H,23,28).
What are the key properties of N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide?
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide has a molecular weight of 389.46 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]furan-2-carboxamide is sourced from PubChem (CID 2210558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).