N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2H-benzotriazole-5-carboxamide

C19H20N4O3 — CID 18126153

IUPACN-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2H-benzotriazole-5-carboxamide
SMILESCCOc1cc2c(cc1CNC(=O)c1ccc3n[nH]nc3c1)OC(C)C2
InChIInChI=1S/C19H20N4O3/c1-3-25-17-8-13-6-11(2)26-18(13)9-14(17)10-20-19(24)12-4-5-15-16(7-12)22-23-21-15/h4-5,7-9,11H,3,6,10H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyMSUNQDZFWGRFJH-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.61
Rot. Bonds5

About N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2H-benzotriazole-5-carboxamide

N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2H-benzotriazole-5-carboxamide (PubChem CID 18126153) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2H-benzotriazole-5-carboxamide
PubChem CID18126153
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC NameN-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2H-benzotriazole-5-carboxamide
SMILESCCOc1cc2c(cc1CNC(=O)c1ccc3n[nH]nc3c1)OC(C)C2
InChIInChI=1S/C19H20N4O3/c1-3-25-17-8-13-6-11(2)26-18(13)9-14(17)10-20-19(24)12-4-5-15-16(7-12)22-23-21-15/h4-5,7-9,11H,3,6,10H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyMSUNQDZFWGRFJH-UHFFFAOYSA-N
XLogP2.61
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-methylbenzamide
CID 7670514
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-(methoxymethyl)benzamide
CID 24550200
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-propan-2-yloxybenzamide
CID 18274536
5-bromo-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pyridine-3-carboxamide
CID 9398342
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 39966609
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-(methanesulfonamido)benzamide
CID 18118409
ethyl N-[3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamoyl]phenyl]carbamate
CID 9401560
N-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]benzamide
CID 9398128
N-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 9399027
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1H-indazole-3-carboxamide
CID 9268865
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1H-indazole-3-carboxamide
CID 9268869
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-phenylpyrazole-4-carboxamide
CID 9401671

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2H-benzotriazole-5-carboxamide (CID 18126153) is N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2H-benzotriazole-5-carboxamide is CCOc1cc2c(cc1CNC(=O)c1ccc3n[nH]nc3c1)OC(C)C2.
What is the InChIKey of N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is MSUNQDZFWGRFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-3-25-17-8-13-6-11(2)26-18(13)9-14(17)10-20-19(24)12-4-5-15-16(7-12)22-23-21-15/h4-5,7-9,11H,3,6,10H2,1-2H3,(H,20,24)(H,21,22,23).
What are the key properties of N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2H-benzotriazole-5-carboxamide?
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 352.39 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 18126153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).