N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2H-benzotriazole-5-carboxamide

C19H21N5O2 — CID 52512892

IUPACN-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2H-benzotriazole-5-carboxamide
SMILESC[C@H]1CN(c2ccc(NC(=O)c3ccc4n[nH]nc4c3)cc2)C[C@H](C)O1
InChIInChI=1S/C19H21N5O2/c1-12-10-24(11-13(2)26-12)16-6-4-15(5-7-16)20-19(25)14-3-8-17-18(9-14)22-23-21-17/h3-9,12-13H,10-11H2,1-2H3,(H,20,25)(H,21,22,23)/t12-,13-/m0/s1
InChIKeyGOPBCJRYLAZBED-STQMWFEESA-N
MW351.41 g/mol
LogP2.82
Rot. Bonds3

About N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2H-benzotriazole-5-carboxamide

N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2H-benzotriazole-5-carboxamide (PubChem CID 52512892) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2H-benzotriazole-5-carboxamide
PubChem CID52512892
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC NameN-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2H-benzotriazole-5-carboxamide
SMILESC[C@H]1CN(c2ccc(NC(=O)c3ccc4n[nH]nc4c3)cc2)C[C@H](C)O1
InChIInChI=1S/C19H21N5O2/c1-12-10-24(11-13(2)26-12)16-6-4-15(5-7-16)20-19(25)14-3-8-17-18(9-14)22-23-21-17/h3-9,12-13H,10-11H2,1-2H3,(H,20,25)(H,21,22,23)/t12-,13-/m0/s1
InChIKeyGOPBCJRYLAZBED-STQMWFEESA-N
XLogP2.82
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide
CID 30197869
N-(4-propan-2-ylphenyl)-2H-benzotriazole-5-carboxamide
CID 27162728
4-acetyl-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrole-2-carboxamide
CID 94799587
N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-(propan-2-ylsulfonylamino)benzamide
CID 20630106
4-(2,6-dimethylmorpholin-4-yl)-N-quinolin-3-ylbenzamide
CID 10406295
N-[4-(diethylamino)phenyl]-2H-benzotriazole-5-carboxamide
CID 17460824
3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]benzamide
CID 142392077
4-bromo-N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564930
N-(3,5-dimethylphenyl)-2H-benzotriazole-5-carboxamide
CID 17477354
N-[4-(trifluoromethyl)phenyl]-2H-benzotriazole-5-carboxamide
CID 29406369
N-(6-pyrrolidin-1-yl-3-pyridinyl)-2H-benzotriazole-5-carboxamide
CID 30267342
1-[3-(2H-benzotriazole-5-carbonylamino)phenyl]-3-hydroxy-4,5-dimethylpyrrolidine-2-carboxylic acid
CID 20618425

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2H-benzotriazole-5-carboxamide (CID 52512892) is N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2H-benzotriazole-5-carboxamide is C[C@H]1CN(c2ccc(NC(=O)c3ccc4n[nH]nc4c3)cc2)C[C@H](C)O1.
What is the InChIKey of N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is GOPBCJRYLAZBED-STQMWFEESA-N. The full InChI is InChI=1S/C19H21N5O2/c1-12-10-24(11-13(2)26-12)16-6-4-15(5-7-16)20-19(25)14-3-8-17-18(9-14)22-23-21-17/h3-9,12-13H,10-11H2,1-2H3,(H,20,25)(H,21,22,23)/t12-,13-/m0/s1.
What are the key properties of N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2H-benzotriazole-5-carboxamide?
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 52512892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).