6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-3H-benzotriazole-5-carboxamide;hydrochloride

C16H22ClN5O2 — CID 135497066

IUPAC6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-3H-benzotriazole-5-carboxamide;hydrochloride
SMILESC=CCN1CCCC1CNC(=O)c1cc2[nH]nnc2cc1OC.Cl
InChIInChI=1S/C16H21N5O2.ClH/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2;/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20);1H
InChIKeyBRECEDGYMYXGNF-UHFFFAOYSA-N
MW351.84 g/mol
LogP1.77
Rot. Bonds6

About 6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-3H-benzotriazole-5-carboxamide;hydrochloride

6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-3H-benzotriazole-5-carboxamide;hydrochloride (PubChem CID 135497066) has the molecular formula C16H22ClN5O2 and a molecular weight of 351.84 g/mol. Its IUPAC name is 6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-3H-benzotriazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-3H-benzotriazole-5-carboxamide;hydrochloride
PubChem CID135497066
Molecular FormulaC16H22ClN5O2
Molecular Weight351.84 g/mol
Exact Mass351.15
IUPAC Name6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-3H-benzotriazole-5-carboxamide;hydrochloride
SMILESC=CCN1CCCC1CNC(=O)c1cc2[nH]nnc2cc1OC.Cl
InChIInChI=1S/C16H21N5O2.ClH/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2;/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20);1H
InChIKeyBRECEDGYMYXGNF-UHFFFAOYSA-N
XLogP1.77
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Alizapride
CID 135413504
6-Methoxy-N-[[1-(2-propen-1-yl)-2-pyrrolidinyl]methyl]-1H-benzotriazole-5-carboxamide
CID 43008
Vergentan
CID 6410734
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 4802476
1-Cyclopentyl-N-[(2-methoxyphenyl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide
CID 16024634
6-Hydroxy-1H-benzotriazole-5-carboxylic acid (1-allyl-pyrrolidin-2-ylmethyl)-amide
CID 136044133
Trazolopride
CID 135512002
6-(3-oxobutan-2-yloxy)-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-3H-benzotriazole-5-carboxamide
CID 136044134
N-(1-ethylazepan-3-yl)-6-methoxy-1-methylbenzotriazole-5-carboxamide
CID 21223395
1-ethyl-N-(1-ethylazepan-3-yl)-6-methoxybenzotriazole-5-carboxamide
CID 21223410
N-(1-ethylazepan-3-yl)-6-methoxy-1-propan-2-ylbenzotriazole-5-carboxamide
CID 44302351
N-(1-ethylazepan-3-yl)-6-methoxy-1-propylbenzotriazole-5-carboxamide
CID 44302435

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-3H-benzotriazole-5-carboxamide;hydrochloride?
The IUPAC name of 6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-3H-benzotriazole-5-carboxamide;hydrochloride (CID 135497066) is 6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-3H-benzotriazole-5-carboxamide;hydrochloride.
What is the SMILES notation for 6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-3H-benzotriazole-5-carboxamide;hydrochloride?
The canonical SMILES for 6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-3H-benzotriazole-5-carboxamide;hydrochloride is C=CCN1CCCC1CNC(=O)c1cc2[nH]nnc2cc1OC.Cl.
What is the InChIKey of 6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-3H-benzotriazole-5-carboxamide;hydrochloride?
The InChIKey is BRECEDGYMYXGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2.ClH/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2;/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20);1H.
What are the key properties of 6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-3H-benzotriazole-5-carboxamide;hydrochloride?
6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-3H-benzotriazole-5-carboxamide;hydrochloride has a molecular weight of 351.84 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-3H-benzotriazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 135497066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).