N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2H-benzotriazole-5-carboxamide

C18H18N4O3 — CID 72855560

IUPACN-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2H-benzotriazole-5-carboxamide
SMILESCOc1ccc2c(c1)OCC(CNC(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C18H18N4O3/c1-24-14-4-2-12-6-11(10-25-17(12)8-14)9-19-18(23)13-3-5-15-16(7-13)21-22-20-15/h2-5,7-8,11H,6,9-10H2,1H3,(H,19,23)(H,20,21,22)
InChIKeySGUDTTODUQRHHM-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.95
Rot. Bonds4

About N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2H-benzotriazole-5-carboxamide

N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2H-benzotriazole-5-carboxamide (PubChem CID 72855560) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2H-benzotriazole-5-carboxamide
PubChem CID72855560
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC NameN-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2H-benzotriazole-5-carboxamide
SMILESCOc1ccc2c(c1)OCC(CNC(=O)c1ccc3n[nH]nc3c1)C2
InChIInChI=1S/C18H18N4O3/c1-24-14-4-2-12-6-11(10-25-17(12)8-14)9-19-18(23)13-3-5-15-16(7-13)21-22-20-15/h2-5,7-8,11H,6,9-10H2,1H3,(H,19,23)(H,20,21,22)
InChIKeySGUDTTODUQRHHM-UHFFFAOYSA-N
XLogP1.95
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2H-benzotriazole-5-carboxamide (CID 72855560) is N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2H-benzotriazole-5-carboxamide is COc1ccc2c(c1)OCC(CNC(=O)c1ccc3n[nH]nc3c1)C2.
What is the InChIKey of N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is SGUDTTODUQRHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-24-14-4-2-12-6-11(10-25-17(12)8-14)9-19-18(23)13-3-5-15-16(7-13)21-22-20-15/h2-5,7-8,11H,6,9-10H2,1H3,(H,19,23)(H,20,21,22).
What are the key properties of N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2H-benzotriazole-5-carboxamide?
N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 338.37 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 72855560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).