3-methyl-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]benzotriazole-5-carboxamide

C18H22N6O2 — CID 128988071

IUPAC3-methyl-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]benzotriazole-5-carboxamide
SMILESCn1ccnc1C(NC(=O)c1ccc2nnn(C)c2c1)C1CCOCC1
InChIInChI=1S/C18H22N6O2/c1-23-8-7-19-17(23)16(12-5-9-26-10-6-12)20-18(25)13-3-4-14-15(11-13)24(2)22-21-14/h3-4,7-8,11-12,16H,5-6,9-10H2,1-2H3,(H,20,25)
InChIKeyMHUISKVAKNOCBS-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.60
Rot. Bonds4

About 3-methyl-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]benzotriazole-5-carboxamide

3-methyl-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]benzotriazole-5-carboxamide (PubChem CID 128988071) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-methyl-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]benzotriazole-5-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]benzotriazole-5-carboxamide
PubChem CID128988071
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name3-methyl-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]benzotriazole-5-carboxamide
SMILESCn1ccnc1C(NC(=O)c1ccc2nnn(C)c2c1)C1CCOCC1
InChIInChI=1S/C18H22N6O2/c1-23-8-7-19-17(23)16(12-5-9-26-10-6-12)20-18(25)13-3-4-14-15(11-13)24(2)22-21-14/h3-4,7-8,11-12,16H,5-6,9-10H2,1-2H3,(H,20,25)
InChIKeyMHUISKVAKNOCBS-UHFFFAOYSA-N
XLogP1.60
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]benzotriazole-5-carboxamide
CID 154736699
N-[(S)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]pyridine-4-carboxamide
CID 129487211
N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]imidazo[1,5-a]pyridine-6-carboxamide
CID 167871599
N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 128988058
2-(benzotriazol-1-yl)-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]acetamide
CID 128988094
5-methyl-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]pyrazine-2-carboxamide
CID 128988052
2-methyl-N-[(S)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]propanamide
CID 129487092
1-ethyl-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]pyrazole-4-carboxamide
CID 154736963
N-[(R)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]quinoxaline-2-carboxamide
CID 129487226
6-methoxy-N-[(R)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]pyridazine-3-carboxamide
CID 129487026
4-ethyl-N-[(R)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]pyridine-2-carboxamide
CID 129487085
6-methyl-N-[(R)-(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]pyridine-2-carboxamide
CID 129487208

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]benzotriazole-5-carboxamide?
The IUPAC name of 3-methyl-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]benzotriazole-5-carboxamide (CID 128988071) is 3-methyl-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]benzotriazole-5-carboxamide.
What is the SMILES notation for 3-methyl-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]benzotriazole-5-carboxamide?
The canonical SMILES for 3-methyl-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]benzotriazole-5-carboxamide is Cn1ccnc1C(NC(=O)c1ccc2nnn(C)c2c1)C1CCOCC1.
What is the InChIKey of 3-methyl-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]benzotriazole-5-carboxamide?
The InChIKey is MHUISKVAKNOCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-23-8-7-19-17(23)16(12-5-9-26-10-6-12)20-18(25)13-3-4-14-15(11-13)24(2)22-21-14/h3-4,7-8,11-12,16H,5-6,9-10H2,1-2H3,(H,20,25).
What are the key properties of 3-methyl-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]benzotriazole-5-carboxamide?
3-methyl-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]benzotriazole-5-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1-methylimidazol-2-yl)-(oxan-4-yl)methyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 128988071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).